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Compound Detail

CHEMBL4451863

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COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451863
Phase Preclinical
Structure Type MOL
InChI Key VWCATIAWNDHMCI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.44
ALogP
6
HBA
0
HBD
69.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO5
MW 379.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.68 7.68 21.1 1
HCT-116
CHEMBL394
 IC50 7.53 7.53 29.5 1
SK-OV-3
CHEMBL614925
 IC50 7.51 7.51 30.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 21.1 nM 7.68 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 27213819
HCT-116 IC50 = 29.5 nM 7.53 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 27213819
SK-OV-3 IC50 = 30.7 nM 7.51 Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay 27213819

Literature References

PubMed DOI Target Context # Activities
27213819 10.1021/acs.jmedchem.6b00158 SK-OV-3 1
27213819 10.1021/acs.jmedchem.6b00158 HCT-116 1
27213819 10.1021/acs.jmedchem.6b00158 HepG2 1
27213819 10.1021/acs.jmedchem.6b00158 No relevant target 1

Data from ChEMBL 36 via Core Engine