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Compound Detail

CHEMBL3091633

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Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(CCC(=O)O)c(C(=O)O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3091633
Phase Preclinical
Structure Type MOL
InChI Key XICUGIVKIBHPFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.19
ALogP
5
HBA
3
HBD
117.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO6
MW 407.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.2 6.2 638.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 638.0 nM 6.2 Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocy... 24246730

Literature References

PubMed DOI Target Context # Activities
24246730 10.1016/j.ejmech.2013.10.026 P2X purinoceptor 7 1
24246730 10.1016/j.ejmech.2013.10.026 P2X purinoceptor 3 1
24246730 10.1016/j.ejmech.2013.10.026 P2X purinoceptor 1 1

Data from ChEMBL 36 via Core Engine