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Compound Detail

CHEMBL5272348

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Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC[C@H]1CN(C2COC2)CCN31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272348
Phase Preclinical
Structure Type MOL
InChI Key OMXFEVUTEXZWFG-AUUYWEPGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
3.99
ALogP
8
HBA
2
HBD
88.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F3N6O2
MW 514.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 7.81 7.81 15.6 1
Unchecked
CHEMBL612545
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 15.6 nM 7.81 Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... 36384290
Unchecked IC50 = 45.0 nM 7.35 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