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Compound Detail

CHEMBL3697511

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@@H]2CCC[C@H]1c1nnc(-c3ncccn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697511
Phase Preclinical
Structure Type MOL
InChI Key FCWVNMGJKGGYLS-RISCZKNCSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
4.16
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.59
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 C20H16ClF3N6O
MW 448.84
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.09
Ki 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.4 8.4 4.0 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.4 7.65 4.0 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.4 8.4 4.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 8.09 8.09 8.1 3
P2X purinoceptor 7
CHEMBL5183
 IC50 8.09 8.09 8.1 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.02 8.02 9.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 8.1 nM 8.09 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 8.1 nM 8.09 Inhibition of recombinant rat P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 8.1 nM 8.09 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 8.1 nM 8.09 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 9.6 nM 8.02 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 9.6 nM 8.02 Inhibition of recombinant human P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 9.6 nM 8.02 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 9.6 nM 8.02 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 39.8 nM 7.4 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 40.0 nM 7.4 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 39.8 nM 7.4 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -

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