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Compound Detail

CHEMBL4078664

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Cc1cc2c(N[C@H]3CCCNC3)ncc(C(N)=O)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078664
Phase Preclinical
Structure Type MOL
InChI Key JGEGBESWHBXEHZ-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
1.87
ALogP
5
HBA
3
HBD
80.0
PSA (Ų)
0.81
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 C14H18N4OS
MW 290.39
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 150.0 nM 6.82 Inhibition of CHK1 (unknown origin) 29301085

Literature References

PubMed DOI Target Context # Activities
29301085 10.1021/acs.jmedchem.7b01490 Serine/threonine-protein kinase Chk1 2

Data from ChEMBL 36 via Core Engine