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

CHEMBL5999082

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(OCC3CCOCC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5999082
Phase Preclinical
Structure Type MOL
InChI Key MBJQALPRFLKOPN-OAHLLOKOSA-N
3
Targets
8
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 -1.49

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 9.0 9.0 1.0 4
P2X purinoceptor 2
CHEMBL2531
 IC50 7.72 7.72 19.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.72 7.72 19.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 1.0 nM 9.0 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 1.0 nM 9.0 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 3 IC50 = 1.0 nM 9.0 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X purinoceptor 3 IC50 = 1.0 nM 9.0 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -
P2X purinoceptor 2 IC50 = 19.0 nM 7.72 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X purinoceptor 2 IC50 = 19.0 nM 7.72 Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... -
P2X2/P2X3 heterotrimeric receptor IC50 = 19.0 nM 7.72 Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 19.0 nM 7.72 Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... -

Data from ChEMBL 36 via Core Engine