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Compound Detail

CHEMBL1335703

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COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335703
Phase Preclinical
Structure Type MOL
InChI Key OMSVVPQVNMIRMW-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.22
ALogP
7
HBA
1
HBD
124.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14N2O7
MW 406.35
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 6.58
IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.58 5.8 262.0 2
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 262.0 nM 6.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 370.0 nM 6.43 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 9475.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -

Data from ChEMBL 36 via Core Engine