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Compound Detail

CHEMBL5273838

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CC(=O)N1CCOc2cc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273838
Phase Preclinical
Structure Type MOL
InChI Key JMDVJWIZGLSVEQ-LLVKDONJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.46
ALogP
6
HBA
2
HBD
93.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N5O2
MW 445.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 6.91 6.91 122.0 1
Unchecked
CHEMBL612545
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 122.0 nM 6.91 Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... 36384290
Unchecked IC50 = 780.0 nM 6.11 Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... 36384290

Literature References

PubMed DOI Target Context # Activities
36384290 10.1021/acs.jmedchem.2c01517 SOS1-KRAS 1
36384290 10.1021/acs.jmedchem.2c01517 Unchecked 1

Data from ChEMBL 36 via Core Engine