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Compound Detail

CHEMBL3208905

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COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3208905
Phase Preclinical
Structure Type MOL
InChI Key DUCAOPRNTQGWOQ-OVCLIPMQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
2.07
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O4
MW 274.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.11

Activity Summary

EC50 1 meas. best 5.19
IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5080.0 1
Unchecked
CHEMBL612545
 EC50 5.19 5.19 6488.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5080.0 nM 5.29 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Unchecked EC50 = 6488.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine