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Compound Detail

CHEMBL5283652

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CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283652
Phase Preclinical
Structure Type MOL
InChI Key HLRZUCSGYSFJQJ-YJYMSZOUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
4.14
ALogP
7
HBA
2
HBD
96.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N6O2
MW 500.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 7.89 7.89 12.8 1
Unchecked
CHEMBL612545
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 12.8 nM 7.89 Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... 36384290
Unchecked IC50 = 48.0 nM 7.32 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