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Compound Detail

CHEMBL5266753

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CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)(F)C(C)(C)O)c5F)nc(C)nc4cc3OC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266753
Phase Preclinical
Structure Type MOL
InChI Key ARWFFXGRORNNNM-CRAIPNDOSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
4.54
ALogP
7
HBA
2
HBD
90.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F3N5O3
MW 543.59
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
SOS1-KRAS
CHEMBL5465393
 IC50 7.9 7.9 12.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.7 ng.hr.mL-1 Mus musculus
Cmax 9.253 nM Mus musculus
MRT 1.0 hr Mus musculus
T1/2 3.24 hr Mus musculus
Tmax 0.625 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... 36384290
SOS1-KRAS IC50 = 12.7 nM 7.9 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 ADMET 6
36384290 10.1021/acs.jmedchem.2c01517 SOS1-KRAS 1
36384290 10.1021/acs.jmedchem.2c01517 Unchecked 1

Data from ChEMBL 36 via Core Engine