Molecule Details

MAT-POS-ea426761-52 View Submission
CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1
Molecular Properties
SMILES:
CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1
MW: 295.18
Fraction sp3: 0.35
HBA: 4
HBD: 1
Rotatable Bonds: 7
TPSA: 59.39
cLogP: 3.25
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8144406191
MolPort: MolPort-019-888-189
Activity Data
IC50 (µM) - Fluorescence: 21.7432931923489
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-10-21

CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.623

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.616

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.551

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.547

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.519

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.427

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.392

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.380

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.347

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.315

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.286

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Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.270

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.250

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Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.247

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1

MAR-TRE-4b834d9a-44
0.239

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.239

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COc1cc(-c2nccn2CCO)c(OC)cc1SC

MAT-POS-ea426761-69
0.237

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.237

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.231

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Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.230

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.229

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.229

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.228

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.225

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.225

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.224

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.223

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Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-94
0.221

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.221

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.220

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.219

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2

MAR-TRE-c8530538-98
0.218

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)CN(C)Cc1ccccn1)C2

MAR-TRE-c8530538-40
0.217

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1

WIL-UNI-de614146-3
0.217

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.215

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.214

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O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-5
0.214

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1

ALP-UNI-fe744232-5
0.213

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CCCN(Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1)Cc1ccccn1

MAR-TRE-c8530538-33
0.211

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.211

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.209

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.208

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.207

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.206

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.205

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Cc1ccccc1Nc1nc(-c2ccccn2)cs1

MAT-POS-b5746674-49
0.204

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.204

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.204

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C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.202

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Cc1ccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-86
0.202

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.202

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccccn1

MAR-TRE-fd17a9b8-70
0.202

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1

MAR-TRE-9c797165-93
0.200

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O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O

CAT-CEN-91a3f3b0-1
0.200

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.200

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.200

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.198

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O=C(Nc1c[nH]nc1-c1ccccn1)c1cccc2nccn12

COM-UCB-8c7d23dc-15
0.196

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.196

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.196

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Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21

MAR-TRE-c8530538-99
0.195

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.195

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.195

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.195

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Cc1cccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-49
0.194

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CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C

MAT-POS-ea426761-87
0.194

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.194

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.194

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.194

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2ccccn2)Cc2ccc(Cl)cc21

RAL-THA-6e4c80cf-4
0.194

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.194

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.193

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Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-f6f5f473-38
0.193

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccnc1=O

NJA-MAN-00c90aa2-60
0.193

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CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

ROD-LAS-d5538ff9-2
0.192

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.192

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.192

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Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1

MAR-TRE-c8530538-96
0.191

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-32
0.191

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NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-26
0.191

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.191

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Cc1cccc(N2CN(CCO)Cn3c2nc(C)c(C)c3=O)c1C

MAT-POS-b5746674-128
0.190

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-76
0.190

View
CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.190

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3C)c2=O)cc1OC

MAR-TRE-04c86cea-18
0.190

View
Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.188

View
Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1

IAN-BAS-36ca50f1-1
0.188

View
O=C(CSc1ccccn1)N(c1cc[nH]c(=O)n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-61
0.188

View
COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.188

View
CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-19
0.188

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.188

View
Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12

IAN-BAS-09a74a47-1
0.188

View
Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O

MAR-TRE-ebcc4ad6-47
0.187

View
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC

MAR-TRE-3e4e6814-24
0.187

View
CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7
0.186

View
Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.186

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.186

View
Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.186

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.186

View
COC1=CN(CCCc2ccccc2C)C=NC1

HAN-FNM-eeb9c1b3-1
0.186

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000