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Compound Detail

CHEMBL3938800

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CC(C)Oc1ccc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3938800
Phase Preclinical
Structure Type MOL
InChI Key YPNQOSUUCNSSPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
4.84
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.46
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 C26H29ClN4O4
MW 497.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 11.0 nM 7.96 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine