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Compound Detail

CHEMBL5286862

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COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286862
Phase Preclinical
Structure Type MOL
InChI Key LWJAKADMMVNITR-NYYWCZLTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
2.48
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5
MW 327.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.21 6.21 620.0 1
HCT-116
CHEMBL394
 IC50 6.21 6.21 620.0 1
HepG2
CHEMBL395
 IC50 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 620.0 nM 6.21 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... 32791404
HepG2 IC50 = 620.0 nM 6.21 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... 32791404
HCT-116 IC50 = 620.0 nM 6.21 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth b... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 HepG2 1
32791404 10.1016/j.ejmech.2020.112679 HCT-116 1

Data from ChEMBL 36 via Core Engine