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Compound Detail

CHEMBL62070

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COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62070
Phase Preclinical
Structure Type MOL
InChI Key VIFRKOWCKUMHOG-IZZDOVSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.67
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO4
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GTPase KRas
CHEMBL2189121
 IC50 5.13 5.13 7420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GTPase KRas IC50 = 7420.0 nM 5.13 Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... 32276831

Literature References

PubMed DOI Target Context # Activities
32276831 10.1016/j.bmcl.2020.127144 GTPase KRas 2
2362275 10.1021/jm00169a021 HeLa 1
32276831 10.1016/j.bmcl.2020.127144 GTPase HRas 1

Data from ChEMBL 36 via Core Engine