Molecule Details

RED-RED-10c9212c-12 View Submission
O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1
Molecular Properties
SMILES:
O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1
MW: 313.09
Fraction sp3: 0.12
HBA: 4
HBD: 3
Rotatable Bonds: 6
TPSA: 78.01
cLogP: 3.13
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2021-06-23
Synthesis Location: enamine
Shipped: 2021-07-28

Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.349

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.264

View
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.262

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.256

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.250

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.250

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.250

View
O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1

MAR-UCB-195bc32d-3
0.242

View
O=C(COCc1cc(-c2cccs2)on1)Nc1cccc(O)c1

MAR-TRE-fd17a9b8-34
0.237

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.230

View
Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.230

View
O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-74c6519b-23
0.228

View
Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.226

View
COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.226

View
COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.225

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.224

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

MAR-TRE-fd17a9b8-6
0.224

View
O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.224

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.222

View
CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.220

View
N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.220

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.216

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.215

View
COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1

MAR-TRE-74c6519b-97
0.214

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

DRA-CSI-47e38074-14
0.213

View
O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.213

View
Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.213

View
O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.213

View
N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.213

View
COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.212

View
N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.212

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

MAR-TRE-6a44bbf2-86
0.212

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

LON-WEI-120e5cf5-15
0.212

View
CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.212

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.212

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.212

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.212

View
O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-75
0.211

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.210

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.210

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.210

View
O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.209

View
O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-2
0.208

View
O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1

NAU-LAT-ec9c7557-6
0.208

View
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.207

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.205

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.205

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.205

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.205

View
CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.205

View
O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.204

View
O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.204

View
O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.203

View
O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.202

View
Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.202

View
O=C(NC1=CC=C(F)C1)Nc1ccc(CNc2ccccc2)cc1

CAS-DEP-e179b1f5-2
0.202

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.202

View
CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1

MAR-TRE-f6f5f473-75
0.202

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.202

View
COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.202

View
O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1

KEI-TRE-d5e2018a-51
0.202

View
C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.202

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-64c64eb2-1
0.202

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-58b0dbae-2
0.202

View
O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-3
0.200

View
CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.200

View
NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.200

View
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-8
0.200

View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.200

View
O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.200

View
N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.200

View
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.200

View
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.198

View
CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1

ELE-IMP-dfb36048-3
0.198

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.198

View
CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.198

View
C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.198

View
O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.198

View
O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1

RED-RED-10c9212c-13
0.198

View
COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.198

View
CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.198

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

DRA-CSI-47e38074-13
0.198

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.198

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.198

View
CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.198

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.197

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.197

View
O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.196

View
CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.196

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

COM-UCB-8c7d23dc-15
0.196

View
CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1

MAT-POS-b5746674-27
0.196

View
COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

MAR-TRE-f5c2d31c-55
0.196

View
CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.196

View
CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-4
0.196

View
Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O

WIL-UNI-5578df48-18
0.196

View
O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.196

View
CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.196

View
COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.196

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.196

View
CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.196

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Discussion:

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