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Compound Detail

CHEMBL480187

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N#Cc1csc2c3c([nH]c12)C(=O)NCC/C3=C1/NC(N)=NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480187
Phase Preclinical
Structure Type MOL
InChI Key DFOZXVZCZUBSOR-TWGQIWQCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
0.39
ALogP
6
HBA
4
HBD
136.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N6O2S
MW 326.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.24

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.54 7.54 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 29.0 nM 7.54 Inhibition of CHK1 19111462
Serine/threonine-protein kinase Chk1 IC50 = 29.0 nM 7.54 Inhibition of Chk1 (unknown origin) 33901899

Literature References

PubMed DOI Target Context # Activities
19111462 10.1016/j.bmcl.2008.12.001 Serine/threonine-protein kinase Chk1 1
33901899 10.1016/j.ejmech.2021.113445 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine