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Compound Detail

CHEMBL4781016

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COc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781016
Phase Preclinical
Structure Type MOL
InChI Key GKSXQEJMVHDLHI-JJIBRWJFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

559.6
MW (Da)
3.33
ALogP
8
HBA
2
HBD
134.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25N7O4
MW 559.59
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.85 7.85 14.2 1
WI-38
CHEMBL614391
 IC50 7.76 7.76 17.2 1
MCF7
CHEMBL387
 IC50 7.5 7.5 31.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 14.2 nM 7.85 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637
WI-38 IC50 = 17.2 nM 7.76 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33545637
MCF7 IC50 = 31.9 nM 7.5 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 33545637

Literature References

PubMed DOI Target Context # Activities
33545637 10.1016/j.ejmech.2021.113222 Mus musculus 14
33545637 10.1016/j.ejmech.2021.113222 HCT-116 1
33545637 10.1016/j.ejmech.2021.113222 MCF7 1
33545637 10.1016/j.ejmech.2021.113222 WI-38 1

Data from ChEMBL 36 via Core Engine