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Compound Detail

CHEMBL3960770

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CC(C)Oc1ccc(Nc2ncc(NC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960770
Phase Preclinical
Structure Type MOL
InChI Key HCXCTBUQSPWVBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

531.4
MW (Da)
5.49
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28Cl2N4O4
MW 531.44
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 6.0 nM 8.22 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine