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Compound Detail

CHEMBL4758958

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Cc1ccc(C2=N/C(=C\c3ccccc3)C(=O)NN2C(=O)c2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758958
Phase Preclinical
Structure Type MOL
InChI Key RRDSGHYQAFKITI-QJOMJCCJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
3.70
ALogP
7
HBA
2
HBD
125.3
PSA (Ų)
0.34
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 C30H23N7O3
MW 529.56
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WI-38
CHEMBL614391
 IC50 7.61 7.61 24.5 1
HCT-116
CHEMBL394
 IC50 7.33 7.33 46.5 1
MCF7
CHEMBL387
 IC50 6.9 6.9 126.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WI-38 IC50 = 24.5 nM 7.61 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33545637
HCT-116 IC50 = 46.5 nM 7.33 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33545637
MCF7 IC50 = 126.7 nM 6.9 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