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Compound Detail

CHEMBL5908629

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

Basic Information

ChEMBL ID CHEMBL5908629
Phase Preclinical
Structure Type MOL
InChI Key FSGDRFBLPAILDE-IYXRBSQSSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
4.57
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O3S
MW 480.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

IC50 18 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.4 8.3444 4.0 9
P2X purinoceptor 2
CHEMBL2531
 IC50 7.14 7.0025 72.0 4
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.14 7.018 72.0 5

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 : A fluorescent ... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 5.0 nM 8.3 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 5.0 nM 8.3 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 5.0 nM 8.3 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 5.0 nM 8.3 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 5.0 nM 8.3 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 72.0 nM 7.14 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 72.0 nM 7.14 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X2/P2X3 heterotrimeric receptor IC50 = 72.0 nM 7.14 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 2 IC50 = 72.0 nM 7.14 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 74.0 nM 7.13 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 74.0 nM 7.13 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 83.0 nM 7.08 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 251.0 nM 6.6 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 251.0 nM 6.6 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -

Data from ChEMBL 36 via Core Engine