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Compound Detail

CHEMBL125401

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CCc1cnc(CSc2cnc(NC(C)=O)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125401
Phase Preclinical
Structure Type MOL
InChI Key NRCIGJZLDFFIDD-UHFFFAOYSA-N
22
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.94
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.85
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 C11H13N3O2S2
MW 283.38
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.61

Activity Summary

IC50 28 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.52 6.52 300.0 1
HCT-116
CHEMBL394
 IC50 6.35 6.3167 450.0 3
A2780
CHEMBL614004
 IC50 6.16 5.956 700.0 5
HS27
CHEMBL614666
 IC50 6.07 6.07 860.0 1
A-431
CHEMBL614069
 IC50 6.02 6.02 960.0 1
PC-3
CHEMBL390
 IC50 5.97 5.97 1060.0 1
ABAE
CHEMBL613546
 IC50 5.96 5.96 1100.0 1
OVCAR-3
CHEMBL614213
 IC50 5.92 5.92 1210.0 1
HL-60
CHEMBL383
 IC50 5.85 5.85 1400.0 1
CCRF-CEM
CHEMBL382
 IC50 5.84 5.84 1450.0 1
MCF7
CHEMBL387
 IC50 5.83 5.83 1470.0 1
SK-BR-3
CHEMBL613834
 IC50 5.79 5.79 1640.0 1
Caco-2
CHEMBL614058
 IC50 5.79 5.79 1610.0 1
LS174T
CHEMBL614097
 IC50 5.77 5.77 1710.0 1
MIP
CHEMBL614390
 IC50 5.75 5.75 1790.0 1
MLF
CHEMBL613547
 IC50 5.73 5.73 1860.0 1
A549
CHEMBL392
 IC50 5.73 5.73 1870.0 1
LX-1
CHEMBL614389
 IC50 5.72 5.72 1900.0 1
M109
CHEMBL614073
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.65 5.65 2250.0 1
K562
CHEMBL385
 IC50 5.49 5.49 3230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 20.0 nM 7.7 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 1/cyclin B IC50 = 300.0 nM 6.52 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
HCT-116 IC50 = 450.0 nM 6.35 Inhibition of HCT116 / VP35 human colon carcinoma cell proliferation 12190313
HCT-116 IC50 = 480.0 nM 6.32 Inhibition of HCT116 human colon carcinoma cell proliferation 12190313
HCT-116 IC50 = 530.0 nM 6.28 Inhibition of HCT116 / VM46 human colon carcinoma cell proliferation 12190313
A2780 IC50 = 700.0 nM 6.16 Inhibition of A2780 / TAX-S human ovarian carcinoma cell proliferation 12190313
HS27 IC50 = 860.0 nM 6.07 Inhibition of Hs 27 human fibroblast cell proliferation 12190313
A-431 IC50 = 960.0 nM 6.02 Inhibition of A431 human squamous cell carcinoma cell proliferation 12190313
A2780 IC50 = 1050.0 nM 5.98 Inhibition of A2780 / DDP-S human ovarian carcinoma cell proliferation 12190313
PC-3 IC50 = 1060.0 nM 5.97 Inhibition of PC3 human prostate carcinoma cell proliferation 12190313
ABAE IC50 = 1100.0 nM 5.96 Inhibition of ABAE human fibroblast cell proliferation 12190313
A2780 IC50 = 1140.0 nM 5.94 Inhibition of A2780 / TAX-R human ovarian carcinoma cell proliferation 12190313
OVCAR-3 IC50 = 1210.0 nM 5.92 Inhibition of OVCAR-3 human ovarian carcinoma cell proliferation 12190313
A2780 IC50 = 1420.0 nM 5.85 Inhibition of A2780 / DDP-R human ovarian carcinoma cell proliferation 12190313
HL-60 IC50 = 1400.0 nM 5.85 Inhibition of HL60 human leukemia cell proliferation 12190313
A2780 IC50 = 1400.0 nM 5.85 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
CCRF-CEM IC50 = 1450.0 nM 5.84 Inhibition of CCRF-CEM human leukemia cell proliferation 12190313
MCF7 IC50 = 1470.0 nM 5.83 Inhibition of MCF-7 human breast carcinoma cell proliferation 12190313
SK-BR-3 IC50 = 1640.0 nM 5.79 Inhibition of SKBR-3 human breast carcinoma cell proliferation 12190313
Caco-2 IC50 = 1610.0 nM 5.79 Inhibition of CACO-2 human colon carcinoma cell proliferation 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2 10
12190313 10.1021/jm0201520 A2780 5
12190313 10.1021/jm0201520 HCT-116 3
12190313 10.1021/jm0201520 SK-BR-3 1
12190313 10.1021/jm0201520 MLF 1
12190313 10.1021/jm0201520 A-431 1
12190313 10.1021/jm0201520 LX-1 1
12190313 10.1021/jm0201520 A549 1
12190313 10.1021/jm0201520 Caco-2 1
12190313 10.1021/jm0201520 MIP 1
12190313 10.1021/jm0201520 LS174T 1
12190313 10.1021/jm0201520 PC-3 1
12190313 10.1021/jm0201520 LNCaP 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 MCF7 1
12190313 10.1021/jm0201520 OVCAR-3 1
12190313 10.1021/jm0201520 Unchecked 1
12190313 10.1021/jm0201520 Receptor tyrosine-protein kinase erbB-2 1
12190313 10.1021/jm0201520 Tyrosine-protein kinase ITK/TSK 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine