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Compound Detail

CHEMBL5848812

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3cc(C(F)(F)F)ccn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5848812
Phase Preclinical
Structure Type MOL
InChI Key OGCLBDSROGVIND-BLLLJJGKSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

515.9
MW (Da)
5.78
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16ClF6N5O
MW 515.85
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 8.24
IC50 4 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.8 8.8 1.6 2
P2X purinoceptor 7
CHEMBL2496
 IC50 8.77 8.77 1.7 1
P2X purinoceptor 7
CHEMBL5183
 IC50 8.77 8.77 1.7 1
P2X purinoceptor 7
CHEMBL2496
 Ki 8.24 8.24 5.8 2
P2X purinoceptor 7
CHEMBL4805
 Ki 8.24 7.8533 5.8 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.24 8.24 5.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.6 nM 8.8 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.6 nM 8.8 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 5.8 nM 8.24 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 22.0 nM 7.66 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 21.9 nM 7.66 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -

Data from ChEMBL 36 via Core Engine