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Compound Detail

CHEMBL4464204

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COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@@H](C(=O)N(C)C)C4)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464204
Phase Preclinical
Structure Type MOL
InChI Key FZCDZTJYZBKDBO-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
2.91
ALogP
7
HBA
0
HBD
73.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O4S
MW 441.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.17 6.17 668.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 668.0 nM 6.17 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