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Compound Detail

CHEMBL3697539

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cscn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697539
Phase Preclinical
Structure Type MOL
InChI Key MUGFFAOGIBZAEJ-TVQRCGJNSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
4.43
ALogP
6
HBA
0
HBD
63.9
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 C18H13ClF3N5OS
MW 439.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 8.3
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 7.875 4.0 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.4 8.4 4.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.3 7.61 5.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 7.87 7.0867 13.5 3
P2X purinoceptor 7
CHEMBL5183
 IC50 7.87 7.87 13.5 1

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 = 5.0 nM 8.3 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 5.0 nM 8.3 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.0 nM 8.3 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 13.5 nM 7.87 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 13.5 nM 7.87 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 14.0 nM 7.85 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 2917.0 nM 5.54 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2917.0 nM 5.54 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine