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Compound Detail

CHEMBL6021667

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Cc1cnc(-c2cc(OC3CCN(CC(F)F)CC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6021667
Phase Preclinical
Structure Type MOL
InChI Key LOLIYPRJHUXCPO-OAHLLOKOSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
5.53
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
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 -1.51

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.15 7.884 7.0 5
P2X purinoceptor 2
CHEMBL2531
 IC50 7.57 7.57 27.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.57 6.91 27.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 7.0 nM 8.15 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 7.0 nM 8.15 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 7.0 nM 8.15 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 7.0 nM 8.15 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 27.0 nM 7.57 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 27.0 nM 7.57 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 27.0 nM 7.57 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 27.0 nM 7.57 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 3 IC50 = 153.0 nM 6.82 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 2586.0 nM 5.59 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -

Data from ChEMBL 36 via Core Engine