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Compound Detail

CHEMBL5687029

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COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4S(C)(=O)=O)s3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5687029
Phase Preclinical
Structure Type MOL
InChI Key BWPKRVMVVDSBEM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
5.26
ALogP
8
HBA
1
HBD
90.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4S2
MW 483.62
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 1410.0 nM 5.85 Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169... 30683722

Literature References

PubMed DOI Target Context # Activities
30683722 10.1073/pnas.1812963116 SOS1-KRAS 1

Data from ChEMBL 36 via Core Engine