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Compound Detail

CHEMBL522955

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Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522955
Phase Preclinical
Structure Type MOL
InChI Key DIGAKFCCTOUXSA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.22
ALogP
3
HBA
3
HBD
89.3
PSA (Ų)
0.30
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 C22H26ClN5O
MW 411.94
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.7 7.7 19.9 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 19.95 nM 7.7 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 63.1 nM 7.2 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