Molecule Details

UNK-CYC-68f84b31-86 View Submission
N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1
Molecular Properties
SMILES:
N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1
MW: 348.16
Fraction sp3: 0.59
HBA: 4
HBD: 3
Rotatable Bonds: 4
TPSA: 109.22
cLogP: 0.72
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-05-12

N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1

UNK-CYC-68f84b31-85
0.614

View
N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1

UNK-CYC-68f84b31-23
0.600

View
CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.595

View
CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-56
0.366

View
CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1

UNK-CYC-68f84b31-87
0.356

View
CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-69
0.350

View
CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1

UNK-CYC-68f84b31-88
0.343

View
CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.327

View
CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.262

View
N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.259

View
N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.250

View
N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.243

View
N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.241

View
CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-82
0.240

View
N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1

UNK-CYC-68f84b31-21
0.235

View
N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.229

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.229

View
N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O

MED-UNK-55e26634-1
0.227

View
CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-57
0.221

View
NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.220

View
Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-5
0.219

View
N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.216

View
O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.214

View
NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.214

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.210

View
CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.208

View
CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-47
0.207

View
N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.206

View
N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.206

View
N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.204

View
N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.204

View
N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.204

View
N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2cccc(Br)c2)c2cccnc2)C1

MED-UNK-91aaf3ac-1
0.203

View
O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-2fd8122f-10
0.202

View
O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-4b834d9a-42
0.202

View
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-3e9bbd81-9
0.200

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1F

MAK-UNK-3f402c2b-11
0.200

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.200

View
Cc1cc(C(=O)NCC2CCN2C(=O)c2cc(C(N)=O)ccn2)no1

WIL-UNI-1faa9b10-41
0.198

View
N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1

NIM-UNI-0ea3b7bf-3
0.198

View
N#Cc1cc(Cl)cc(C(=O)NC2=CS(=O)(=O)C=C2Cl)c1

ABI-SAT-4d06482b-5
0.198

View
N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.197

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.196

View
N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.194

View
NS(=O)(=O)c1ccc(N2CCC(COc3cccc(F)c3)CC2)cc1

WAR-XCH-b6889685-18
0.194

View
CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.194

View
N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.194

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.194

View
N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.194

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

MAR-TRE-c8530538-59
0.193

View
CC1CCN(C(=O)c2cc[nH]n2)C(CNc2nc(C3CCC3)ns2)C1

KUS-THE-322b9b63-4
0.193

View
O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.193

View
O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.193

View
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.192

View
CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.192

View
N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.192

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.192

View
CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.192

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.191

View
CNC(=O)c1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-22
0.191

View
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.191

View
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-6
0.191

View
CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.191

View
O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.191

View
CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.191

View
NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1

WAR-XCH-b72a1bbc-44
0.190

View
C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.190

View
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1

DAR-DIA-3e9bbd81-8
0.190

View
O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.189

View
CCNc1cccc(C#N)c1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-10
0.189

View
CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.189

View
CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.189

View
N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.189

View
O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.189

View
NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3
0.189

View
CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C

UNK-CYC-68f84b31-77
0.189

View
O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-44
0.189

View
COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.188

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)c2cc(=O)[nH]c3ccccc23)c1C

MAK-UNK-df1a028e-2
0.188

View
NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.188

View
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC

MAR-TRE-fd17a9b8-2
0.188

View
CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.188

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(F)c4)C3)CC2)cc1

WAR-XCH-b72a1bbc-26
0.188

View
CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.187

View
O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.187

View
NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.187

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-42
0.186

View
[N+]Cc1cncc(CC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-7
0.186

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CC2CCCC2C1

ALP-POS-e980f4ea-2
0.186

View
N#Cc1ccc(CNC(=O)N2CCO[C@H](Cc3cc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)ccc3Cl)C2)cc1

PED-UNI-b79f0f51-2
0.186

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)C[C@@H]1Oc1ccc(F)cc1

SAL-INS-1ea6d4ee-2
0.186

View
O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.186

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.186

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.185

View
O=C1NC(=O)C(CCC(Cl)C(=O)N2CC3CC2CN3Cc2cccc(F)c2)N1

MAK-UNK-10799360-27
0.185

View
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(O3)C2C1

ALP-POS-347519b5-3
0.185

View
N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.184

View
O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.184

View
N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.184

View
N#Cc1c([C@H]2CN(C(=N)N)C[C@@H](C(=O)CCl)N2CCc2c[nH]c3ncccc23)[nH]c2cc(S(N)(=O)=O)ccc12

SID-UNK-90efdc9b-1
0.184

View

Discussion:

Contributor: UNK, Cyclica - Sun, 16 May 2021 03:20:21 +0000