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Compound Detail

CHEMBL5749472

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CCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5749472
Phase Preclinical
Structure Type MOL
InChI Key IDFXYIYQWCENGA-KDOFPFPSSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.23
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N4O3S
MW 506.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 8 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 4
P2X purinoceptor 2
CHEMBL2531
 IC50 7.24 7.24 57.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.24 7.24 57.0 2

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 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 57.0 nM 7.24 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 57.0 nM 7.24 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 57.0 nM 7.24 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 57.0 nM 7.24 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -

Data from ChEMBL 36 via Core Engine