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Compound Detail

CHEMBL1276446

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O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276446
Phase Preclinical
Structure Type MOL
InChI Key GCYXEGSPUDSZJY-PTNGSMBKSA-N
18
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.90
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N5O3S2
MW 449.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 22 meas. best 9.0
EC50 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 7.29 1.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.52 8.52 3.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.52 8.52 3.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.15 8.15 7.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.05 8.05 9.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.01 8.005 9.7 4
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.31 7.31 49.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 7.19 6.9975 65.0 4
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.86 6.86 139.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.5 6.5 317.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.27 6.27 540.0 1
RKO
CHEMBL614879
 IC50 5.77 5.77 1700.0 1
HT-29
CHEMBL384
 IC50 5.29 5.29 5100.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.17 5.17 6800.0 1
SW-620
CHEMBL612262
 IC50 5.0 5.0 10000.0 1
HFF
CHEMBL614071
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of Trypanosoma brucei recombinant MBP-fused GSK-3 short isoform expre... 18644955
Cyclin-dependent kinase 2/cyclin E1 IC50 = 3.0 nM 8.52 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
CDK2/Cyclin A2 IC50 = 3.0 nM 8.52 Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... 30234987
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 7.0 nM 8.15 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987
High affinity nerve growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor) 15013000
High affinity nerve growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of GST-fused TrkA (unknown origin) expressed in SF9 cells using H2N-R... 27318978
Cyclin-dependent kinase 2 IC50 = 9.7 nM 8.01 Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2) 15115396
Cyclin-dependent kinase 2 IC50 = 9.7 nM 8.01 Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) 11728181
Cyclin-dependent kinase 2/cyclin A IC50 = 10.0 nM 8.0 Inhibition of Cyclin-dependent kinase 2 cyclin A 15013000
Cyclin-dependent kinase 2 IC50 = 10.0 nM 8.0 Inhibition of Cyclin-dependent kinase 2 15857136
Cyclin-dependent kinase 2 IC50 = 10.0 nM 8.0 Inhibition of CDK2 (unknown origin) 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 49.0 nM 7.31 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Trypanosoma brucei EC50 = 65.0 nM 7.19 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Cyclin-dependent kinase 1 IC50 = 100.0 nM 7.0 Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) 11728181
Trypanosoma brucei EC50 = 110.0 nM 6.96 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 120.0 nM 6.92 Antiparasitic activity against wild type Trypanosoma brucei in presence of 5% Co... 37343180
Trypanosoma brucei EC50 = 119.0 nM 6.92 Antitrypanosomal activity against blood stream form of Trypanosoma brucei 427 as... 18644955
Cyclin-dependent kinase 4/cyclin D1 IC50 = 139.0 nM 6.86 Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru... 30234987
CDK7/Cyclin H/MNAT1 IC50 = 317.0 nM 6.5 Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov... 30234987
CDK9/cyclin T1 IC50 = 540.0 nM 6.27 Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus... 30234987

Literature References

PubMed DOI Target Context # Activities
37343180 10.1021/acs.jmedchem.3c00509 Trypanosoma brucei 5
30234987 10.1021/acs.jmedchem.8b00049 HCT-116 3
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 5/CDK5 activator 1 2
15013000 10.1016/j.bmcl.2003.12.002 Cyclin-dependent kinase 2/cyclin A 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 4/cyclin D1 1
30234987 10.1021/acs.jmedchem.8b00049 CDK2/Cyclin A2 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 2/cyclin E1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 1/cyclin B1 1
18644955 10.1128/aac.00364-08 Trypanosoma brucei 1
18644955 10.1128/aac.00364-08 Unchecked 1
15857136 10.1021/jm049066l Cyclin-dependent kinase 2 1
15115396 10.1021/jm0304358 Cyclin-dependent kinase 2 1
15013000 10.1016/j.bmcl.2003.12.002 High affinity nerve growth factor receptor 1
11728181 10.1021/jm010117d SW-620 1
11728181 10.1021/jm010117d RKO 1
11728181 10.1021/jm010117d MDA-MB-468 1
11728181 10.1021/jm010117d HT-29 1
11728181 10.1021/jm010117d HFF 1
11728181 10.1021/jm010117d Unchecked 1
11728181 10.1021/jm010117d Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine