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Compound Detail

CHEMBL5902176

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Cc1cnc(-c2cc(OCC3(C)CCOC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5902176
Phase Preclinical
Structure Type MOL
InChI Key FUZHKJYNGBDBHI-NKTHEXPSSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.22
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
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 -1.18

Activity Summary

IC50 11 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 5
P2X purinoceptor 2
CHEMBL2531
 IC50 6.91 6.81 122.0 3
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 6.91 6.835 122.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.7 4.7 19800.0 1

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 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 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 2 IC50 = 122.0 nM 6.91 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 122.0 nM 6.91 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 2 IC50 = 174.0 nM 6.76 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 174.0 nM 6.76 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 174.0 nM 6.76 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
Cytochrome P450 2C9 IC50 = 19800.0 nM 4.7 CYP Inhibition Assay: Human liver microsomes (pooled, >30 male and female donors... -

Data from ChEMBL 36 via Core Engine