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Compound Detail

CHEMBL3674092

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Cc1nc2c(c(-c3ccnn3C)n1)CC(C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674092
Phase Preclinical
Structure Type MOL
InChI Key YNTIZZRLZFSPHL-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
4.44
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClF3N5O
MW 449.86
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 7.75
Ki 4 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.75 7.75 17.8 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.01 7.01 96.6 4
P2X purinoceptor 7
CHEMBL4805
 Ki 6.9 6.9 125.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 17.8 nM 7.75 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 17.8 nM 7.75 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 17.8 nM 7.75 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 17.8 nM 7.75 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 125.9 nM 6.9 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 126.0 nM 6.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 126.0 nM 6.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 126.0 nM 6.9 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Data from ChEMBL 36 via Core Engine