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Compound Detail

CHEMBL1404302

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CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1404302
Phase Preclinical
Structure Type MOL
InChI Key JYRRXPCYOSXJHO-XBXARRHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
0.79
ALogP
7
HBA
2
HBD
139.1
PSA (Ų)
0.36
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 C14H13N3O7
MW 335.27
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 4.29 4.29 51744.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 51744.0 nM 4.29 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the orphan nuclear receptor su... -

Data from ChEMBL 36 via Core Engine