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Compound Detail

CHEMBL3674055

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O=C(c1cccc(Cl)c1Cl)N1CCc2c(ncnc2-n2nccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674055
Phase Preclinical
Structure Type MOL
InChI Key KPHGUEVGZGDNLE-UHFFFAOYSA-N
2
Targets
37
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.2
MW (Da)
2.56
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12Cl2N6O
MW 375.22
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.76

Activity Summary

IC50 19 meas. best 8.35
Ki 18 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.35 8.11 4.5 10
P2X purinoceptor 7
CHEMBL4805
 Ki 8.02 8.02 9.5 9
P2X purinoceptor 7
CHEMBL2496
 Ki 7.62 7.62 24.0 9
P2X purinoceptor 7
CHEMBL2496
 IC50 5.61 5.61 2483.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed ... 27096039
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expr... 27096039
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.5 nM 8.02 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 24.0 nM 7.62 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 24.0 nM 7.62 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Literature References

PubMed DOI Target Context # Activities
27096039 10.1021/acsmedchemlett.6b00083 P2X purinoceptor 7 6

Data from ChEMBL 36 via Core Engine