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Compound Detail

CHEMBL3663239

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C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663239
Phase Preclinical
Structure Type MOL
InChI Key MALWKRIWHLIWMW-JTQLQIEISA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.2
MW (Da)
3.09
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.69
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 C17H14Cl2N6O
MW 389.25
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 9.0
Ki 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.0 9.0 1.0 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.85 8.85 1.4 2
P2X purinoceptor 7
CHEMBL2496
 IC50 6.99 6.99 102.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 Ki = 1.4 nM 8.85 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 1.4 nM 8.85 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 102.6 nM 6.99 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 103.0 nM 6.99 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 103.0 nM 6.99 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -

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