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Compound Detail

CHEMBL489714

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COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2c(F)cc(F)cc2F)C(C)(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489714
Phase Preclinical
Structure Type MOL
InChI Key GKBFPHODXGJJKG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
3.69
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F3N5O3
MW 477.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.5 7.5 31.6 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 31.62 nM 7.5 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 100.0 nM 7.0 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