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Compound Detail

CHEMBL3929727

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

Basic Information

ChEMBL ID CHEMBL3929727
Phase Preclinical
Structure Type MOL
InChI Key YAMBSFZFOWWFPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.0
MW (Da)
3.15
ALogP
9
HBA
4
HBD
129.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN5O4S
MW 499.98
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 10.0 nM 8.0 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine