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Compound Detail

CHEMBL3674046

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O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674046
Phase Preclinical
Structure Type MOL
InChI Key GBTQSWFGOHARKG-UHFFFAOYSA-N
2
Targets
21
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.8
MW (Da)
4.41
ALogP
4
HBA
0
HBD
59.0
PSA (Ų)
0.62
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 C20H14ClF3N4O
MW 418.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 11 meas. best 7.55
Ki 10 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.55 7.2417 28.1 6
P2X purinoceptor 7
CHEMBL2496
 Ki 7.24 7.24 57.5 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.23 7.23 58.9 5
P2X purinoceptor 7
CHEMBL2496
 IC50 5.22 5.22 5970.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed ... 27096039
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 Ki = 57.5 nM 7.24 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 57.5 nM 7.24 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 57.5 nM 7.24 Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expres... 27096039
P2X purinoceptor 7 Ki = 57.5 nM 7.24 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 57.5 nM 7.24 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 58.9 nM 7.23 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 58.9 nM 7.23 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 58.9 nM 7.23 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 58.9 nM 7.23 Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expr... 27096039
P2X purinoceptor 7 Ki = 58.9 nM 7.23 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1995.0 nM 5.7 Antagonist activity against ATP-gated P2X7 receptor in LPS-stimulated human whol... 27096039
P2X purinoceptor 7 IC50 = 5970.0 nM 5.22 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5970.0 nM 5.22 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 5970.0 nM 5.22 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 5970.4 nM 5.22 Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in... 27096039

Literature References

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

Data from ChEMBL 36 via Core Engine