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Compound Detail

CHEMBL3697515

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O=C(c1cccc(C(F)(F)F)c1Cl)N1C2CCCC1c1nnc(-c3cscn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697515
Phase Preclinical
Structure Type MOL
InChI Key BASXUBNHRSXLCS-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.82
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.56
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 C19H15ClF3N5OS
MW 453.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 7 meas. best 8.11
Ki 5 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.11 7.49 7.7 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.895 12.6 4
P2X purinoceptor 7
CHEMBL2496
 Ki 7.89 7.89 13.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 7.8 7.8 15.7 2
P2X purinoceptor 7
CHEMBL5183
 IC50 7.8 7.8 15.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 7.7 nM 8.11 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 7.7 nM 8.11 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 7.7 nM 8.11 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 13.0 nM 7.89 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 13.0 nM 7.89 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 13.0 nM 7.89 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 15.7 nM 7.8 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 16.0 nM 7.8 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 15.7 nM 7.8 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 2323.0 nM 5.63 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine