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Compound Detail

CHEMBL3663289

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O=C1c2nnc(-c3ncccn3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663289
Phase Preclinical
Structure Type MOL
InChI Key RZKGZHSNXKBRQG-CQSZACIVSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
3.84
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF3N6O
MW 448.84
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 6 meas. best 9.0
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.0 9.0 1.0 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.3 8.3 5.0 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.3 8.3 5.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 8.09 8.09 8.2 2
P2X purinoceptor 7
CHEMBL5183
 IC50 8.09 8.09 8.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
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 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 8.2 nM 8.09 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 8.2 nM 8.09 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 8.2 nM 8.09 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine