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Compound Detail

CHEMBL3951022

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CCNC(=O)Nc1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951022
Phase Preclinical
Structure Type MOL
InChI Key HCVONQVEGXHJOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
4.76
ALogP
6
HBA
3
HBD
97.3
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 C23H25ClFN5O3
MW 473.94
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.97

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 7.0 nM 8.15 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... -

Data from ChEMBL 36 via Core Engine