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Compound Detail

CHEMBL5279160

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CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)ncnc3n(C)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279160
Phase Preclinical
Structure Type MOL
InChI Key VOVRWRGSGYBEDB-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.41
ALogP
7
HBA
1
HBD
103.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O2
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Son of sevenless homolog 1
CHEMBL2079846
 IC50 6.65 6.65 226.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Son of sevenless homolog 1 IC50 = 226.0 nM 6.65 Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D ac... 36793426

Literature References

PubMed DOI Target Context # Activities
36793426 10.1021/acsmedchemlett.2c00490 Son of sevenless homolog 1 1

Data from ChEMBL 36 via Core Engine