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Compound Detail

CHEMBL3927447

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Cc1nc2ccc(Nc3ncc(NC(=O)OC(C)(C)C)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927447
Phase Preclinical
Structure Type MOL
InChI Key MUUUPKPQDOLNNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

498.0
MW (Da)
5.95
ALogP
8
HBA
2
HBD
98.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN5O3S
MW 498.01
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 9.0 nM 8.05 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine