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Compound Detail

CHEMBL4754147

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Cc1nn(-c2ccccc2)c2nc(C(=O)N3NC(=O)/C(=C/c4ccccc4)N=C3c3ccc(Cl)cc3)[nH]c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754147
Phase Preclinical
Structure Type MOL
InChI Key ZEEBBTZGZZFEED-JWGURIENSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

550.0
MW (Da)
4.05
ALogP
7
HBA
2
HBD
125.3
PSA (Ų)
0.33
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 C29H20ClN7O3
MW 549.98
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.91 7.91 12.3 1
HCT-116
CHEMBL394
 IC50 7.86 7.86 13.9 1
WI-38
CHEMBL614391
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 12.3 nM 7.91 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 33545637
HCT-116 IC50 = 13.9 nM 7.86 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637
WI-38 IC50 = 55.0 nM 7.26 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 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