Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3663301

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663301
Phase Preclinical
Structure Type MOL
InChI Key VSVZYHLVZWMRMJ-NSHDSACASA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
2.43
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClN6O
MW 354.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 7 meas. best 6.67
Ki 4 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.5 7.5 31.6 3
P2X purinoceptor 7
CHEMBL5183
 Ki 7.5 7.5 31.6 1
P2X purinoceptor 7
CHEMBL4805
 IC50 6.67 6.625 216.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 4.38 4.38 41400.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 4.38 4.38 41400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 216.0 nM 6.67 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 248.3 nM 6.61 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 248.0 nM 6.61 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 248.0 nM 6.61 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 41400.0 nM 4.38 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 41400.0 nM 4.38 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 41400.0 nM 4.38 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Literature References

PubMed DOI Target Context # Activities
26707399 10.1016/j.bmcl.2015.12.052 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine