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Compound Detail

CHEMBL6067665

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COc1ccc(-c2nnc3n2C[C@@H]2CCC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067665
Phase Preclinical
Structure Type MOL
InChI Key RSXAXRWRVKMMQX-YVEFUNNKSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

477.9
MW (Da)
4.77
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClF3N5O2
MW 477.87
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

Ki 8 meas. best 8.4
IC50 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.85 8.85 1.4 2
P2X purinoceptor 7
CHEMBL5183
 IC50 8.85 8.85 1.4 1
P2X purinoceptor 7
CHEMBL2496
 Ki 8.4 8.4 4.0 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.4 7.74 4.0 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.4 8.4 4.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 8.0 10.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.4 nM 8.85 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 1.4 nM 8.85 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.4 nM 8.85 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
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 = 10.0 nM 8.0 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
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 IC50 = 10.0 nM 8.0 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 30.4 nM 7.52 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 30.0 nM 7.52 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 30.4 nM 7.52 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -

Data from ChEMBL 36 via Core Engine