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Compound Detail

CHEMBL1510252

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COC(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)cc([N+](=O)[O-])c1

Basic Information

ChEMBL ID CHEMBL1510252
Phase Preclinical
Structure Type MOL
InChI Key CZDSQEFDQQFLLQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
2.36
ALogP
8
HBA
1
HBD
124.3
PSA (Ų)
0.50
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 C14H12N4O5S
MW 348.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aryl hydrocarbon receptor
CHEMBL3201
EC50 5.52 5.52 3018.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aryl hydrocarbon receptor EC50 = 3018.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -

Data from ChEMBL 36 via Core Engine