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Compound Detail

CHEMBL5817171

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Cc1cnc(-c2cc(OCC3CN(C)CCC3(F)F)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5817171
Phase Preclinical
Structure Type MOL
InChI Key LGPVNMAGAZJDEW-NYRJJRHWSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
5.38
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F5N5O2S
MW 555.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.16

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.7 8.64 2.0 6
P2X purinoceptor 2
CHEMBL2531
 IC50 7.46 7.3467 35.0 3
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.46 7.3467 35.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 3 IC50 = 3.0 nM 8.52 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 3.0 nM 8.52 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 2 IC50 = 35.0 nM 7.46 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 35.0 nM 7.46 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 35.0 nM 7.46 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 35.0 nM 7.46 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 75.0 nM 7.12 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 75.0 nM 7.12 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -

Data from ChEMBL 36 via Core Engine