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Compound Detail

CHEMBL3697523

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Cc1cccc(-c2nnc3n2C[C@@H]2CCC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697523
Phase Preclinical
Structure Type MOL
InChI Key NBZULESLUAZFRE-SUMWQHHRSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
5.07
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.53
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 C22H19ClF3N5O
MW 461.88
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 7.4
Ki 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.3 8.3 5.0 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.3 7.79 5.0 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.3 8.3 5.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.4 6.9125 40.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 7.25 6.6567 56.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 24.0 nM 7.62 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 24.0 nM 7.62 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 24.0 nM 7.62 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 40.0 nM 7.4 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 40.4 nM 7.39 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 40.4 nM 7.39 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 56.0 nM 7.25 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 56.0 nM 7.25 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 56.0 nM 7.25 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 3350.0 nM 5.47 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 3350.0 nM 5.47 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine