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Compound Detail

CHEMBL4471519

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COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471519
Phase Preclinical
Structure Type MOL
InChI Key KYTBJMIMHRRYRW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.01
ALogP
8
HBA
0
HBD
82.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O5S
MW 471.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 390.0 nM 6.41 Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-o... 27423478

Literature References

PubMed DOI Target Context # Activities
27423478 10.1016/j.bmcl.2016.07.009 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine