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Compound Detail

CHEMBL3663312

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CC(c1ccccc1)N1C(=O)c2nnc(-c3cnccn3)n2C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663312
Phase Preclinical
Structure Type MOL
InChI Key ZFGBUFOUHWHLIY-UEWDXFNNSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.34
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.73
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 C18H18N6O
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

IC50 6 meas. best 6.96
Ki 6 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 7.79 7.79 16.4 2
P2X purinoceptor 7
CHEMBL5183
 Ki 7.79 7.79 16.4 1
P2X purinoceptor 7
CHEMBL4805
 Ki 7.5 7.5 31.6 3
P2X purinoceptor 7
CHEMBL4805
 IC50 6.96 6.96 109.0 3
P2X purinoceptor 7
CHEMBL2496
 IC50 5.0 5.0 10000.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 16.4 nM 7.79 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 16.4 nM 7.79 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 16.4 nM 7.79 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 109.4 nM 6.96 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 109.0 nM 6.96 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 109.0 nM 6.96 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine