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Compound Detail

CHEMBL3663313

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CC(c1cccc(C(F)(F)F)c1Cl)N1C(=O)c2nnc(-c3cnccn3)n2C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663313
Phase Preclinical
Structure Type MOL
InChI Key PQOXZIZSUXLDCI-VUWPPUDQSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
4.01
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.62
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 C19H16ClF3N6O
MW 436.83
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 7.19
Ki 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 7.5 7.5 31.6 2
P2X purinoceptor 7
CHEMBL5183
 Ki 7.5 7.5 31.6 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.19 7.085 65.0 4
P2X purinoceptor 7
CHEMBL4805
 Ki 6.8 6.8 158.0 3
P2X purinoceptor 7
CHEMBL2496
 IC50 5.57 5.5367 2690.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 5.52 5.52 3048.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 65.0 nM 7.19 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 88.1 nM 7.05 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 88.1 nM 7.05 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 88.1 nM 7.05 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 158.5 nM 6.8 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 158.0 nM 6.8 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 158.0 nM 6.8 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 2690.0 nM 5.57 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 3047.9 nM 5.52 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 3048.0 nM 5.52 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 3048.0 nM 5.52 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

Data from ChEMBL 36 via Core Engine