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Compound Detail

CHEMBL3663290

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O=C1c2nnc(-c3cccnc3)n2CC(C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663290
Phase Preclinical
Structure Type MOL
InChI Key AKPHKNAJVQQHMO-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
4.45
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.59
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 C21H17ClF3N5O
MW 447.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 8.37
Ki 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.37 8.37 4.3 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.1 8.1 7.9 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.1 8.1 7.9 1
P2X purinoceptor 7
CHEMBL2496
 IC50 6.55 6.55 282.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 6.55 6.55 282.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.3 nM 8.37 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 4.3 nM 8.37 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 4.3 nM 8.37 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 7.9 nM 8.1 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 7.9 nM 8.1 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 7.9 nM 8.1 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 7.9 nM 8.1 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 282.5 nM 6.55 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 282.0 nM 6.55 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 282.0 nM 6.55 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine