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Compound Detail

CHEMBL4085827

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O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085827
Phase Preclinical
Structure Type MOL
InChI Key GQEMXNVBRZEHLC-ACCUITESSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
5.16
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O3
MW 394.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.94 5.94 1160.0 1
Huh-7
CHEMBL614039
 IC50 4.98 4.98 10500.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1160.0 nM 5.94 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
Huh-7 IC50 = 10500.0 nM 4.98 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046
MCF7 IC50 = 11100.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046

Literature References

PubMed DOI Target Context # Activities
28219046 10.1016/j.ejmech.2017.02.002 Huh-7 1
28219046 10.1016/j.ejmech.2017.02.002 MCF7 1
28219046 10.1016/j.ejmech.2017.02.002 HCT-116 1
28219046 10.1016/j.ejmech.2017.02.002 Unchecked 1

Data from ChEMBL 36 via Core Engine