Molecule Details

RED-RED-10c9212c-19 View Submission
O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1
Molecular Properties
SMILES:
O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1
MW: 361.22
Fraction sp3: 0.39
HBA: 2
HBD: 1
Rotatable Bonds: 6
TPSA: 48.99
cLogP: 4.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2021-06-23
Synthesis Location: enamine
Shipped: 2021-07-28

O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.486

View
O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.372

View
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.370

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.351

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.344

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.318

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.318

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.312

View
CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.312

View
O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.303

View
O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.303

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.300

View
O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.294

View
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.293

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.291

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.291

View
CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.289

View
O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.287

View
Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.283

View
O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.283

View
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.282

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.281

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.281

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O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1

RED-RED-10c9212c-55
0.280

View
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.280

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.280

View
O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.279

View
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.277

View
CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.275

View
O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.274

View
Nc1nc2c(s1)CN(C(=O)CCc1c[nH]c3ccccc13)CC2

MAT-POS-ea426761-94
0.270

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.269

View
O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.269

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.267

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.267

View
N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.265

View
N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.264

View
O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.263

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.263

View
CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.262

View
O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.262

View
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.261

View
O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.261

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.261

View
ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.260

View
O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.260

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.259

View
Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.258

View
Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.258

View
O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.257

View
O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.257

View
N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.255

View
ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.255

View
O=C([C@H]1C2CC([C@@H]1CCc1ccccc1)N(C(=O)CCl)C2)N1CCCCC1

MAK-UNK-ec98eaf6-58
0.250

View
O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.250

View
CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.250

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.250

View
O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.248

View
O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.248

View
CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.248

View
O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.248

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.247

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.247

View
C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.247

View
CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.246

View
Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.245

View
O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.245

View
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1

MAR-UCB-195bc32d-12
0.245

View
N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.243

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1

MAR-TRE-f6f5f473-48
0.242

View
CCNC(=N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-16
0.242

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-54
0.241

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.241

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.241

View
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.241

View
O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.240

View
Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.240

View
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-1a622181-1
0.239

View
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9950a804-1
0.239

View
O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.238

View
Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12

LON-WEI-ff7b210a-7
0.237

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.237

View
NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.236

View
c1ccc(CN2CCOC(COc3ccccc3CNc3nc4ccccc4[nH]3)C2)cc1

MAK-UNK-a7992eb3-19
0.236

View
COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.235

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.235

View
O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.235

View
N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.235

View
O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.234

View
O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.234

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.234

View
O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.233

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.233

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.233

View
CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.232

View
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.231

View
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.231

View
Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.231

View
CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.231

View
CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.231

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Discussion:

Contributor: Redesign Science, Redesign Science - Sun, 04 Jul 2021 02:13:50 +0000