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Compound Detail

CHEMBL3663306

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C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663306
Phase Preclinical
Structure Type MOL
InChI Key QEQXHTORPUMEMD-JTQLQIEISA-N
3
Targets
12
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 -1.25

Activity Summary

IC50 8 meas. best 7.14
Ki 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.2 7.2 63.1 3
P2X purinoceptor 7
CHEMBL5183
 Ki 7.2 7.2 63.1 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.14 7.0425 72.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.86 5.78 1370.9 3
P2X purinoceptor 7
CHEMBL5183
 IC50 5.86 5.86 1371.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 72.0 nM 7.14 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 97.1 nM 7.01 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 97.1 nM 7.01 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 97.1 nM 7.01 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 1370.9 nM 5.86 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1371.0 nM 5.86 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1371.0 nM 5.86 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 2384.0 nM 5.62 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399

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