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Compound Detail

CHEMBL3663249

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C[C@H]1Cn2c(nnc2-c2ccn(C)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663249
Phase Preclinical
Structure Type MOL
InChI Key DDJJWFQUITWZDJ-JTQLQIEISA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.8
MW (Da)
3.40
ALogP
6
HBA
0
HBD
68.8
PSA (Ų)
0.65
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 C18H16ClF3N6O
MW 424.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 8.6
Ki 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.6 8.545 2.5 4
P2X purinoceptor 7
CHEMBL2496
 Ki 8.49 8.49 3.2 2
P2X purinoceptor 7
CHEMBL4805
 Ki 8.49 8.49 3.2 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.49 8.49 3.2 1
P2X purinoceptor 7
CHEMBL2496
 IC50 6.02 5.9467 960.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 5.91 5.91 1220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 4.2 nM 8.38 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 960.0 nM 6.02 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 1220.4 nM 5.91 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1220.0 nM 5.91 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1220.0 nM 5.91 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Literature References

PubMed DOI Target Context # Activities
26707399 10.1016/j.bmcl.2015.12.052 P2X purinoceptor 7 2
26707399 10.1016/j.bmcl.2015.12.052 Unchecked 1

Data from ChEMBL 36 via Core Engine