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Compound Detail

CHEMBL4752197

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Cc1nn(-c2ccccc2)c2nc(C(=O)N3NC(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)[nH]c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752197
Phase Preclinical
Structure Type MOL
InChI Key SPUBLDSATHAOSE-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 -1.14

Activity Summary

IC50 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.55 7.55 28.1 1
WI-38
CHEMBL614391
 IC50 7.5 7.5 31.8 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 28.1 nM 7.55 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637
WI-38 IC50 = 31.8 nM 7.5 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33545637
MCF7 IC50 = 4430.0 nM 5.35 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