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Compound Detail

CHEMBL1779510

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CC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779510
Phase Preclinical
Structure Type MOL
InChI Key QNLZWZWRHWSHBM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
2.52
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.66
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 C22H29ClN4O4
MW 448.95
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.47 7.085 34.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 34.0 nM 7.47 Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed ... 21565499
P2X purinoceptor 7 IC50 = 200.0 nM 6.7 Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed ... 21565499

Literature References

PubMed DOI Target Context # Activities
21565499 10.1016/j.bmcl.2011.04.077 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine