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Compound Detail

CHEMBL1584696

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COc1ccc(C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1584696
Phase Preclinical
Structure Type MOL
InChI Key AWAVOWPVYRYKLG-GZTJUZNOSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.07
ALogP
6
HBA
0
HBD
75.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO6
MW 369.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 5.24
EC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 6.38 6.38 420.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.1 5710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 419.96 nM 6.38 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -
Unchecked IC50 = 5710.0 nM 5.24 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 11080.0 nM 4.96 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine