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Compound Detail

CHEMBL1307717

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CCN(CC)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1307717
Phase Preclinical
Structure Type MOL
InChI Key WILMGCRQMADDEA-UHFFFAOYSA-M
Parent Compound CHEMBL1616626
Active Moiety CHEMBL1616626
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
5.82
ALogP
4
HBA
1
HBD
32.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClFN4S
MW 455.00
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.2 6.2 626.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 626.47 nM 6.2 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -

Data from ChEMBL 36 via Core Engine