Molecule Details

COM-UCB-8c7d23dc-1 View Submission
O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12
Molecular Properties
SMILES:
O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12
MW: 287.08
Fraction sp3: 0.08
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 92.79
cLogP: 1.51
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5343729072
MolPort: MolPort-004-096-686
Activity Data
IC50 (µM) - RapidFire: 99.0
Order Status
Ordered: 2020-07-09
Synthesis Location: enamine
Shipped: 2020-07-14

CC(Cl)C(=O)Nc1ncnc2[nH]cnc12

MAK-UNK-f983951f-10
0.458

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O=C(CCc1cc(=O)[nH]c2ccccc12)Nc1ncnc2[nH]cnc12

VLA-UCB-38f570bb-1
0.426

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CC(C(=O)Nc1ncnc2[nH]cnc12)n1cnc2c1c(=O)n(C)c(=O)n2C

COM-UCB-1ef4e90e-17
0.362

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CC(OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-13
0.349

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O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1

COM-UCB-8c7d23dc-6
0.309

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NC(=O)Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1

AAR-UNI-c25c2f1e-77
0.263

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O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1

MAT-POS-b5746674-73
0.262

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CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-11
0.252

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.245

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.239

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O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.239

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.238

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.235

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O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1

MAR-TRE-f5c2d31c-86
0.233

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CS(=O)(=O)NCCOc1cc2ccncc2cc1Oc1ccccc1F

MAK-UNK-0955449e-1
0.231

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O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1

MAT-POS-b5746674-71
0.230

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O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-7
0.228

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.222

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.222

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.222

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O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O

MAR-LAB-ff9967db-8
0.221

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Cc1[nH]c2ncnc(NC(=O)Cc3noc4ccccc34)c2c1C

COM-UCB-1ef4e90e-12
0.219

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O=C(Nc1cccc(F)c1-c1nc[nH]n1)c1cncnc1

MAR-TRE-a9136c7b-34
0.219

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.216

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.215

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.212

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.211

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.210

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.210

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O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.209

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CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.208

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Cc1[nH]c2ncnc(NC(=O)c3cc4ccccc4c(=O)o3)c2c1C

COM-UCB-8c7d23dc-12
0.208

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-10
0.207

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COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.207

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.207

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.207

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O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.206

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.206

View
O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.206

View
CN(C)c1nc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-4
0.205

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NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2)c1

WIL-UNI-1faa9b10-16
0.204

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O=C(NCc1c(F)ccc2[nH]cnc12)c1cncnc1

MAR-TRE-e82e6c98-18
0.204

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.204

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Nc1cc(Oc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)c[nH]c1=O

ROB-UNI-611831f5-1
0.203

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.202

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-20
0.202

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.202

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COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.202

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CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.202

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Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3cnccc23)c1

UNK-UNK-2ede4078-13
0.202

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1ccccc1F

MAR-TRE-b77b7921-84
0.202

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.200

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.200

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.200

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.200

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1

CHO-MSK-6e55470f-21
0.200

View
O=C(COC(=O)C1=COCCO1)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-61
0.200

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.200

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.200

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O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.198

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O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-8
0.198

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Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.198

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.198

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.198

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.198

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.198

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12

EDJ-MED-c8e7a002-15
0.198

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.198

View
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.198

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.198

View
COc1ccccc1OCCNC(=O)c1cc(=O)cc[nH]1

MAT-POS-8fd29122-1
0.198

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CCNc1ccc(F)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-14
0.197

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

MAR-TRE-b77b7921-42
0.197

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CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.196

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O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.196

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NC(=O)c1cc(NC(=O)NC(CCO)c2ccccc2F)ccc1F

WIL-UNI-1faa9b10-30
0.196

View
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.196

View
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.196

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.196

View
COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.195

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O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-1
0.195

View
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F

MAR-TRE-d0525fbf-17
0.195

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CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-31
0.195

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.194

View
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.194

View
NC(=O)c1cc(NC(=O)C(=O)NCc2ccccc2F)ccc1F

WIL-UNI-1faa9b10-28
0.194

View
O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-22
0.194

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.194

View
COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.194

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.194

View
Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.194

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.194

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.193

View
CNC(=O)COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-4
0.193

View
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.193

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12

EDJ-MED-6af13d92-2
0.193

View
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.193

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O=C(c1c(F)cccc1P)c1c(P)cccc1P

JON-UIO-d041ac75-14
0.192

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.192

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Discussion:

Contributor: Comp Chem Team, UCB - Wed, 08 Jul 2020 02:59:55 +0000