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Compound Detail

CHEMBL5267923

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Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267923
Phase Preclinical
Structure Type MOL
InChI Key BOBULEHRWRKCQI-SNVBAGLBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.48
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N4O2
MW 404.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 690.0 1
SOS1-KRAS
CHEMBL5465393
 IC50 6.04 6.04 904.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 690.0 nM 6.16 Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... 36384290
SOS1-KRAS IC50 = 904.0 nM 6.04 Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... 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