Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5777418

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5777418
Phase Preclinical
Structure Type MOL
InChI Key LMHZXBDHIYABCN-IYXRBSQSSA-N
3
Targets
14
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 -1.24

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.7 8.3171 2.0 7
P2X purinoceptor 2
CHEMBL2531
 IC50 6.68 6.4933 209.0 3
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 6.68 6.4075 209.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 2.0 nM 8.7 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 6.0 nM 8.22 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
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 = 209.0 nM 6.68 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 209.0 nM 6.68 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 2 IC50 = 398.0 nM 6.4 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 398.0 nM 6.4 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 398.0 nM 6.4 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 398.0 nM 6.4 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X2/P2X3 heterotrimeric receptor IC50 = 706.0 nM 6.15 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -

Data from ChEMBL 36 via Core Engine