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Compound Detail

CHEMBL3697526

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@@H]2CCC[C@H]1c1nnc(-c3ccc(Cl)cn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697526
Phase Preclinical
Structure Type MOL
InChI Key KBSSPWAWZCWGIR-WBMJQRKESA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.3
MW (Da)
5.42
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.49
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 C21H16Cl2F3N5O
MW 482.29
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 7 meas. best 6.93
Ki 5 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.45 7.445 35.5 4
P2X purinoceptor 7
CHEMBL2496
 Ki 7.44 7.44 36.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 6.93 6.65 118.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.56 5.56 2773.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.56 5.56 2773.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 35.5 nM 7.45 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 35.5 nM 7.45 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 36.0 nM 7.44 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 36.0 nM 7.44 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 36.0 nM 7.44 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 118.3 nM 6.93 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 118.0 nM 6.93 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 118.0 nM 6.93 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 1542.0 nM 5.81 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2773.3 nM 5.56 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 2773.0 nM 5.56 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2773.0 nM 5.56 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine