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

CHEMBL3704651

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
CCc1cnn(-c2cccc(C)n2)c1-c1cc2cnccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3704651
Phase Preclinical
Structure Type MOL
InChI Key NIQVUPWBHUGPKD-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.41
ALogP
5
HBA
0
HBD
43.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4S
MW 320.42
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.71

Activity Summary

IC50 9 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.72 8.2338 1.9 8
Transforming growth factor beta-2 proprotein
CHEMBL3217393
 IC50 8.36 8.36 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 1.92 nM 8.72 Kinase Assay : ALK-5 kinase assay methods have been described in the art (see e.... -
TGF-beta receptor type-1 IC50 = 4.3 nM 8.37 Inhibition of ALK5 (unknown origin) 31303386
TGF-beta receptor type-1 IC50 = 4.33 nM 8.36 Kinase Assay: Pharmacol 2002, 62 58-62) The compounds named in the specified Exa... -
TGF-beta receptor type-1 IC50 = 4.33 nM 8.36 ALK-5 Kinase Assay: In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), ... -
Transforming growth factor beta-2 proprotein IC50 = 4.33 nM 8.36 Inhibition of TGF-beta (unknown origin) 30125720
TGF-beta receptor type-1 IC50 = 4.33 nM 8.36 Kinase Assay: Pharmacol 2002, 62 58-62) The compounds named in the specified Exa... -
TGF-beta receptor type-1 IC50 = 4.33 nM 8.36 ALK-5 Kinase Assay: In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), ... -
TGF-beta receptor type-1 IC50 = 21.5 nM 7.67 ALK-5 Gene : ALK-5 gene reporter assay methods have been described in the art (s... -
TGF-beta receptor type-1 IC50 = 21.5 nM 7.67 ALK-5 Gene : ALK-5 gene reporter assay methods have been described in the art (s... -

Literature References

PubMed DOI Target Context # Activities
31303386 10.1016/j.bmcl.2019.07.015 TGF-beta receptor type-1 1
30125720 10.1016/j.ejmech.2018.08.028 Transforming growth factor beta-2 proprotein 1

Data from ChEMBL 36 via Core Engine