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Compound Detail

CHEMBL5760466

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C[C@@H](Nc1ncnc2cc(=O)n(C3(C)CC3)cc12)c1cccc2c1CCC2(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5760466
Phase Preclinical
Structure Type MOL
InChI Key ZOIFVYFBAFEMST-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F2N4O
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 4.0 nM 8.4 TBDAlphaScreen Binding Assay: Compounds are diluted to a final start concentrati... -

Data from ChEMBL 36 via Core Engine