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Compound Detail

CHEMBL3697551

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cccs3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697551
Phase Preclinical
Structure Type MOL
InChI Key QLZRHNYXYRBNQQ-GXFFZTMASA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
5.04
ALogP
5
HBA
0
HBD
51.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClF3N4OS
MW 438.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.62

Activity Summary

IC50 9 meas. best 8.59
Ki 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.59 7.998 2.6 5
P2X purinoceptor 7
CHEMBL2496
 Ki 8.4 8.4 4.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 8.4 8.4 4.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.0 5.0 10000.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.6 nM 8.59 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 2.6 nM 8.59 Inhibition of recombinant human P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 2.6 nM 8.59 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.6 nM 8.59 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 = 2344.0 nM 5.63 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 Inhibition of recombinant rat P2X7 receptor by FLIPR assay 36893624
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

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