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Compound Detail

CHEMBL4775998

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Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4775998
Phase Preclinical
Structure Type MOL
InChI Key GACBILLVSLDUPV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
5.49
ALogP
3
HBA
3
HBD
80.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN4O
MW 394.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.83 6.5 148.0 2
A-375
CHEMBL613859
 IC50 6.65 6.65 224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 148.0 nM 6.83 Synergistic antiproliferative activity against human A549 cells harboring KRAS m... 34055227
A-375 IC50 = 224.0 nM 6.65 Antiproliferative activity against human A375 cells harboring BRAF mutant assess... 34055227
A549 IC50 = 668.0 nM 6.17 Antiproliferative activity against human A549 cells harboring KRAS mutant assess... 34055227

Literature References

PubMed DOI Target Context # Activities
34055227 10.1021/acsmedchemlett.1c00063 A549 2
34055227 10.1021/acsmedchemlett.1c00063 Serine/threonine-protein kinase B-raf 1
34055227 10.1021/acsmedchemlett.1c00063 RAF proto-oncogene serine/threonine-protein kinase 1
34055227 10.1021/acsmedchemlett.1c00063 A-375 1

Data from ChEMBL 36 via Core Engine