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Compound Detail

CHEMBL4776857

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Cc1nn(-c2ccccc2)c2nc(CC(=O)N3NC(=O)/C(=C\c4ccc(Cl)cc4)N=C3c3ccc(Cl)cc3)[nH]c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776857
Phase Preclinical
Structure Type MOL
InChI Key GSTKINUNGPNSFF-HZHRSRAPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

598.5
MW (Da)
4.63
ALogP
7
HBA
2
HBD
125.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H21Cl2N7O3
MW 598.45
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.14 8.14 7.2 1
WI-38
CHEMBL614391
 IC50 7.89 7.89 12.9 1
MCF7
CHEMBL387
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 7.2 nM 8.14 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637
WI-38 IC50 = 12.9 nM 7.89 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33545637
MCF7 IC50 = 35.0 nM 7.46 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