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Compound Detail

CHEMBL402832

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COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402832
Phase Preclinical
Structure Type MOL
InChI Key IFHZNCACLHUODT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
4.39
ALogP
5
HBA
1
HBD
90.2
PSA (Ų)
0.31
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 C29H31N5O3
MW 497.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.05

Activity Summary

IC50 6 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.24 6.8933 58.0 3
P2X purinoceptor 7
CHEMBL2496
 IC50 6.85 6.85 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 58.0 nM 7.24 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18272365
P2X purinoceptor 7 IC50 = 58.0 nM 7.24 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18272365
P2X purinoceptor 7 IC50 = 140.0 nM 6.85 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of c... 18272365
P2X purinoceptor 7 IC50 = 140.0 nM 6.85 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of c... 18272365
P2X purinoceptor 7 IC50 = 140.0 nM 6.85 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of B... 18595695
P2X purinoceptor 7 IC50 = 630.0 nM 6.2 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18595695

Literature References

PubMed DOI Target Context # Activities
18272365 10.1016/j.bmcl.2008.01.094 P2X purinoceptor 7 4
18595695 10.1016/j.bmcl.2008.06.055 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine