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Compound Detail

CHEMBL3969973

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CC(C)Oc1ccc(Nc2ncc(NC(=O)C(C)(C)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969973
Phase Preclinical
Structure Type MOL
InChI Key YDCAAUVLQJTEAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.9
MW (Da)
4.32
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.44
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 C24H26ClFN4O4
MW 488.95
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine