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Compound Detail

CHEMBL3950429

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CC(C)Oc1ccc(Nc2ncc(NC(=O)NC3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950429
Phase Preclinical
Structure Type MOL
InChI Key ROCUOQVBCCJGKW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.0
MW (Da)
4.92
ALogP
7
HBA
3
HBD
106.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29ClFN5O4
MW 530.00
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.69

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