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Compound Detail

CHEMBL4163657

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Cn1cc(-c2ccccc2)c(-n2cccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163657
Phase Preclinical
Structure Type MOL
InChI Key VLMIUEHYKGMAHV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
2.88
ALogP
3
HBA
0
HBD
22.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3
MW 223.28
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NUGC-3
CHEMBL614208
 IC50 4.37 4.37 43000.0 1
BXPC-3
CHEMBL614530
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NUGC-3 IC50 = 43000.0 nM 4.37 Antiproliferative activity against human NUGC3 cells harboring p53 Y220C mutant ... 29702446
BXPC-3 IC50 = 57000.0 nM 4.24 Antiproliferative activity against human BxPC3 cells harboring p53 Y220C mutant ... 29702446

Literature References

PubMed DOI Target Context # Activities
29702446 10.1016/j.ejmech.2018.04.035 Unchecked 1
29702446 10.1016/j.ejmech.2018.04.035 Huh-7 1
29702446 10.1016/j.ejmech.2018.04.035 SW1088 1
29702446 10.1016/j.ejmech.2018.04.035 BXPC-3 1
29702446 10.1016/j.ejmech.2018.04.035 WI-38 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-4 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-3 1
36561072 10.1039/d2md00246a Cellular tumor antigen p53 1

Data from ChEMBL 36 via Core Engine