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Compound Detail

CHEMBL5218841

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C=CC(=O)Nc1cccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5218841
Phase Preclinical
Structure Type MOL
InChI Key HPHLLWQYOFFWRI-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.02
ALogP
7
HBA
2
HBD
117.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O2S
MW 405.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GTPase KRas
CHEMBL2189121
 Ki 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GTPase KRas Ki = 8600.0 nM 5.07 Binding affinity to KRAS G12C mutant (unknown origin) assessed as inhibition con... 36300829

Literature References

PubMed DOI Target Context # Activities
36300829 10.1021/acs.jmedchem.2c01120 GTPase KRas 3
36300829 10.1021/acs.jmedchem.2c01120 SOS1-KRAS 1
36300829 10.1021/acs.jmedchem.2c01120 NCI-H358 1

Data from ChEMBL 36 via Core Engine