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Compound Detail

CHEMBL490741

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CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490741
Phase Preclinical
Structure Type MOL
InChI Key HFCMVXMNUZWGLN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.53
ALogP
5
HBA
3
HBD
102.2
PSA (Ų)
0.16
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 C25H28N6OS
MW 460.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.1 8.1 7.9 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 7.943 nM 8.1 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 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