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Compound Detail

CHEMBL5891661

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CC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5891661
Phase Preclinical
Structure Type MOL
InChI Key ISMQQTCWBNBFKY-OAHLLOKOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
4.81
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N5O3S
MW 533.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 7.92 7.92 12.0 4
P2X purinoceptor 2
CHEMBL2531
 IC50 7.08 7.08 83.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.08 7.08 83.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 12.0 nM 7.92 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 12.0 nM 7.92 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 12.0 nM 7.92 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 12.0 nM 7.92 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 83.0 nM 7.08 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 83.0 nM 7.08 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 83.0 nM 7.08 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... -

Data from ChEMBL 36 via Core Engine