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Compound Detail

CHEMBL5771378

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Cc1ccnc(-c2nnc3n2C[C@@H]2CCC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5771378
Phase Preclinical
Structure Type MOL
InChI Key BTNCSCISGSPPMR-SUMWQHHRSA-N
3
Targets
12
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

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 -1.22

Activity Summary

IC50 6 meas. best 8.13
Ki 6 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.51 8.51 3.1 2
P2X purinoceptor 7
CHEMBL4805
 Ki 8.51 8.07 3.1 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.51 8.51 3.1 1
P2X purinoceptor 7
CHEMBL2496
 IC50 8.13 7.76 7.4 2
P2X purinoceptor 7
CHEMBL5183
 IC50 8.13 8.13 7.4 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.77 7.64 17.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 3.1 nM 8.51 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.1 nM 8.51 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 3.1 nM 8.51 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 3.1 nM 8.51 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 7.4 nM 8.13 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 7.4 nM 8.13 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 14.0 nM 7.85 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 14.1 nM 7.85 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 17.0 nM 7.77 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 17.3 nM 7.76 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 41.0 nM 7.39 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 41.0 nM 7.39 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine