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Compound Detail

CHEMBL4460288

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

Basic Information

ChEMBL ID CHEMBL4460288
Phase Preclinical
Structure Type MOL
InChI Key KGSSTDJWZGLALN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.66
ALogP
6
HBA
0
HBD
69.0
PSA (Ų)
0.30
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 C20H17NO5
MW 351.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.52 7.52 30.1 1
HepG2
CHEMBL395
 IC50 7.5 7.5 31.3 1
SK-OV-3
CHEMBL614925
 IC50 6.6 6.6 249.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 30.1 nM 7.52 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 27213819
HepG2 IC50 = 31.3 nM 7.5 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 27213819
SK-OV-3 IC50 = 249.6 nM 6.6 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