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Compound Detail

CHEMBL1372161

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O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372161
Phase Preclinical
Structure Type MOL
InChI Key SLZXXWORYGGPLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.12
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O4
MW 336.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 2100.0 nM 5.68 PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bc... -

Data from ChEMBL 36 via Core Engine