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Compound Detail

CHEMBL1547464

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O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1547464
Phase Preclinical
Structure Type MOL
InChI Key CBNOIGRBFUWGEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
4.45
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.53
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 C19H18N4O3S
MW 382.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.46

Activity Summary

IC50 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.95 5.95 1119.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 1119.73 nM 5.95 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -

Data from ChEMBL 36 via Core Engine