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Compound Detail

CHEMBL491933

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CC(C)(C)C(NC(=O)Cc1ccc(C#N)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491933
Phase Preclinical
Structure Type MOL
InChI Key YCAHRGNMNYUVIN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.68
ALogP
5
HBA
3
HBD
126.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N7O
MW 439.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.2 8.2 6.3 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 6.31 nM 8.2 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 39.81 nM 7.4 Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse... 19397270

Literature References

PubMed DOI Target Context # Activities
19397270 10.1021/jm8015848 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine