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Compound Detail

CHEMBL4762438

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C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@@H]1c1ccc(OC)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762438
Phase Preclinical
Structure Type MOL
InChI Key VQAFFPQTZLYJDR-SFHVURJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.62
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 C20H21NO6
MW 371.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.22

Activity Summary

IC50 3 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.46 5.46 3500.0 1
A2780
CHEMBL614004
 IC50 5.34 5.34 4600.0 1
HeLa
CHEMBL399
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 3500.0 nM 5.46 Growth inhibition of human SK-OV-3 cells 27805821
A2780 IC50 = 4600.0 nM 5.34 Growth inhibition of human A2780 cells 27805821
HeLa IC50 = 5500.0 nM 5.26 Growth inhibition of human HeLa cells 27805821

Literature References

PubMed DOI Target Context # Activities
27805821 10.1021/acs.jmedchem.6b01268 A2780 1
27805821 10.1021/acs.jmedchem.6b01268 MDA-MB-231 1
27805821 10.1021/acs.jmedchem.6b01268 SK-OV-3 1
27805821 10.1021/acs.jmedchem.6b01268 HeLa 1
27805821 10.1021/acs.jmedchem.6b01268 Unchecked 1

Data from ChEMBL 36 via Core Engine