Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL151546

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)Nc1cccc2c1C(=O)c1c(-c3csc(Cl)c3)n[nH]c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151546
Phase Preclinical
Structure Type MOL
InChI Key AGIIDJZSMZSLJN-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
3.49
ALogP
4
HBA
3
HBD
100.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClN4O2S
MW 344.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.07

Activity Summary

IC50 11 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 10.59 10.59 0.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.89 7.89 13.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.36 7.36 44.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.34 7.34 46.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.24 7.24 57.0 1
HCT-116
CHEMBL394
 IC50 6.89 6.89 130.0 1
B16
CHEMBL381
 IC50 6.7 6.7 200.0 1
NCI-H460
CHEMBL396
 IC50 6.62 6.62 240.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.58 6.58 260.0 1
HT-1080
CHEMBL614580
 IC50 6.31 6.31 490.0 1
PC-3
CHEMBL390
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 0.026 nM 10.59 Inhibition of CDK4 (unknown origin) 31167153
Cyclin-dependent kinase 2/cyclin E IC50 = 13.0 nM 7.89 Inhibitory concentration against Cyclin-dependent kinase 2-cyclin E 12431051
Cyclin-dependent kinase 1/cyclin B IC50 = 44.0 nM 7.36 Inhibition of Cyclin-dependent kinase 1-cyclin B 12431051
Cyclin-dependent kinase 2 IC50 = 46.0 nM 7.34 Inhibition of CDK2 (unknown origin) 31167153
Cyclin-dependent kinase 4/cyclin D1 IC50 = 57.0 nM 7.24 Inhibitory concentration against Cyclin-dependent kinase 4-cyclin D1 12431051
HCT-116 IC50 = 130.0 nM 6.89 Inhibition of HCT116 colon carcinoma cell proliferation 12431051
B16 IC50 = 200.0 nM 6.7 Inhibitory activity against B16-F1 cell line 12431051
NCI-H460 IC50 = 240.0 nM 6.62 Inhibition of NCI-H460 cell proliferation 12431051
MIA PaCa-2 IC50 = 260.0 nM 6.58 Inhibition of MiaPaCa2 cell proliferation 12431051
HT-1080 IC50 = 490.0 nM 6.31 Inhibition of HT1080 cell proliferation 12431051
PC-3 IC50 = 690.0 nM 6.16 Inhibition of PC3 cell proliferation 12431051

Literature References

PubMed DOI Target Context # Activities
12431051 10.1021/jm0201722 Cyclin-dependent kinase 4/cyclin D1 1
12431051 10.1021/jm0201722 Cyclin-dependent kinase 2/cyclin E 1
12431051 10.1021/jm0201722 HCT-116 1
12431051 10.1021/jm0201722 Cyclin-dependent kinase 1/cyclin B 1
12431051 10.1021/jm0201722 Tyrosine-protein kinase ABL1 1
12431051 10.1021/jm0201722 cAMP-dependent protein kinase (PKA) 1
12431051 10.1021/jm0201722 Protein kinase C (PKC) 1
12431051 10.1021/jm0201722 AG1523 1
12431051 10.1021/jm0201722 B16 1
12431051 10.1021/jm0201722 HT-29 1
12431051 10.1021/jm0201722 HT-1080 1
12431051 10.1021/jm0201722 MIA PaCa-2 1
12431051 10.1021/jm0201722 NCI-H460 1
12431051 10.1021/jm0201722 PC-3 1
31167153 10.1016/j.ejmech.2019.05.070 Cyclin-dependent kinase 4 1
31167153 10.1016/j.ejmech.2019.05.070 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine