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Compound Detail

CHEMBL3674085

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Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674085
Phase Preclinical
Structure Type MOL
InChI Key CZKWYOUDWZFCQV-SECBINFHSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.8
MW (Da)
4.57
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.58
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 C20H16ClF4N5O
MW 453.83
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 8.0
Ki 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.0 8.0 10.0 5
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 8.0 10.0 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.3 7.3 50.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed ... 27096039
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in... 27096039
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expr... 27096039
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Literature References

PubMed DOI Target Context # Activities
27096039 10.1021/acsmedchemlett.6b00083 P2X purinoceptor 7 4

Data from ChEMBL 36 via Core Engine