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Compound Detail

CHEMBL3922706

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

Basic Information

ChEMBL ID CHEMBL3922706
Phase Preclinical
Structure Type MOL
InChI Key ONDCUQVSXINORB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.9
MW (Da)
3.15
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClFN4O5
MW 504.95
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 17.0 nM 7.77 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine