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Compound Detail

CHEMBL4522137

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CCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522137
Phase Preclinical
Structure Type MOL
InChI Key HOMSZUMRHAHKBO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.67
ALogP
6
HBA
0
HBD
69.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO5
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.29

Activity Summary

IC50 3 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.53 7.53 29.7 1
HepG2
CHEMBL395
 IC50 7.46 7.46 35.0 1
HCT-116
CHEMBL394
 IC50 7.17 7.17 67.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 29.7 nM 7.53 Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay 27213819
HepG2 IC50 = 35.0 nM 7.46 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 27213819
HCT-116 IC50 = 67.2 nM 7.17 Antiproliferative activity against human HCT116 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