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Compound Detail

CHEMBL1500763

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C=CCCCCCCCCc1nc(SCC(=O)O)n[nH]1

Basic Information

ChEMBL ID CHEMBL1500763
Phase Preclinical
Structure Type MOL
InChI Key VUNWJGHPLRSQGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.44
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N3O2S
MW 297.42
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
IC50 6.26 6.26 553.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 553.11 nM 6.26 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -

Data from ChEMBL 36 via Core Engine