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Compound Detail

CHEMBL5777286

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O=C(c1ccc(Cl)c(F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5777286
Phase Preclinical
Structure Type MOL
InChI Key CFDKAVOOGTUWRT-XHDPSFHLSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
4.54
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2FN5O
MW 432.29
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 7.75
Ki 6 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 8.41 8.3533 3.9 3
P2X purinoceptor 7
CHEMBL2496
 Ki 8.24 8.24 5.8 2
P2X purinoceptor 7
CHEMBL5183
 Ki 8.24 8.24 5.8 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.75 7.2133 17.6 3
P2X purinoceptor 7
CHEMBL2496
 IC50 6.33 6.235 462.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 6.33 6.33 462.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 3.9 nM 8.41 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.9 nM 8.41 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 18.0 nM 7.75 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 17.6 nM 7.75 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 462.0 nM 6.33 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 462.0 nM 6.33 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 726.0 nM 6.14 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 726.0 nM 6.14 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine