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Compound Detail

CHEMBL2010931

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COCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010931
Phase Preclinical
Structure Type MOL
InChI Key PFVPOXPBICGXPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.10
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O2
MW 431.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.59 6.59 255.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 255.0 nM 6.59 Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... 22370269

Literature References

PubMed DOI Target Context # Activities
22370269 10.1016/j.bmcl.2012.01.124 P2X purinoceptor 3 1
22370269 10.1016/j.bmcl.2012.01.124 No relevant target 1

Data from ChEMBL 36 via Core Engine