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Compound Detail

CHEMBL4471722

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CC/C=C(\C)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471722
Phase Preclinical
Structure Type MOL
InChI Key MTHPMEJOMFERDO-OVCLIPMQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
4.86
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O4
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.89 6.89 129.9 1
HCT-116
CHEMBL394
 IC50 6.5 6.5 318.9 1
HepG2
CHEMBL395
 IC50 6.23 6.23 585.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 129.9 nM 6.89 Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay 27213819
HCT-116 IC50 = 318.9 nM 6.5 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 27213819
HepG2 IC50 = 585.0 nM 6.23 Antiproliferative activity against human HepG2 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