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Compound Detail

CHEMBL3663252

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Cc1cc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663252
Phase Preclinical
Structure Type MOL
InChI Key QPZFQCMHNZTNCP-JTQLQIEISA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.8
MW (Da)
3.69
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClF3N6O
MW 424.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 8.92
Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 9.0 9.0 1.0 2
P2X purinoceptor 7
CHEMBL5183
 Ki 9.0 9.0 1.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.92 8.92 1.2 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.49 8.49 3.2 3
P2X purinoceptor 7
CHEMBL2496
 IC50 6.43 6.43 375.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 6.43 6.43 375.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 1.0 nM 9.0 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 1.0 nM 9.0 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 1.0 nM 9.0 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 1.2 nM 8.92 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.2 nM 8.92 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1.2 nM 8.92 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 375.0 nM 6.43 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 375.0 nM 6.43 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 375.0 nM 6.43 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine