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Compound Detail

CHEMBL3697540

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ncc(F)cn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697540
Phase Preclinical
Structure Type MOL
InChI Key PGNGAKNDIHFQII-GXFFZTMASA-N
3
Targets
18
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.8
MW (Da)
3.91
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.55
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 C19H13ClF4N6O
MW 452.80
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 8.0
Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.0 8.0 10.0 3
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 7.958 10.0 5
P2X purinoceptor 7
CHEMBL4805
 Ki 8.0 7.85 10.0 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.0 8.0 10.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 7.85 5.8975 14.0 4
P2X purinoceptor 7
CHEMBL5183
 IC50 5.17 5.17 6776.0 1

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 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10.4 nM 7.98 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 10.4 nM 7.98 Inhibition of recombinant human P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 10.4 nM 7.98 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 14.0 nM 7.85 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 14.0 nM 7.85 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 16.0 nM 7.8 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 IC50 = 3980.0 nM 5.4 Inhibition of recombinant rat P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 6776.0 nM 5.17 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 6776.0 nM 5.17 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 6776.4 nM 5.17 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -

Literature References

PubMed DOI Target Context # Activities
36893624 10.1016/j.ejmech.2023.115234 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine