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

CHEMBL4129977

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
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129977
Phase Preclinical
Structure Type MOL
InChI Key NYOUOYCQZDXQHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.65
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21NO5
MW 427.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 370.0 nM 6.43 Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... 29805055

Literature References

PubMed DOI Target Context # Activities
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine