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Compound Detail

CHEMBL5897706

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CCOC(=O)N1CC[C@H](Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5897706
Phase Preclinical
Structure Type MOL
InChI Key ZKABVOKJBCLEBM-BEFAXECRSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
5.03
ALogP
8
HBA
1
HBD
106.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N5O4S
MW 549.58
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.3 8.3 5.0 4
P2X purinoceptor 2
CHEMBL2531
 IC50 7.27 7.27 54.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.27 7.27 54.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 54.0 nM 7.27 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 54.0 nM 7.27 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 54.0 nM 7.27 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 54.0 nM 7.27 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -

Data from ChEMBL 36 via Core Engine