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Compound Detail

CHEMBL3674073

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CN(C)c1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674073
Phase Preclinical
Structure Type MOL
InChI Key UXRQFBZSLBHOQD-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
3.80
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.66
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 C20H18ClF3N6O
MW 450.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 7.68
Ki 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.68 7.68 21.0 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.0 7.0 100.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 6.25 6.25 555.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 21.0 nM 7.68 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 21.0 nM 7.68 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 21.0 nM 7.68 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 21.0 nM 7.68 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 100.0 nM 7.0 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 100.0 nM 7.0 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 100.0 nM 7.0 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 100.0 nM 7.0 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 555.9 nM 6.25 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 556.0 nM 6.25 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 556.0 nM 6.25 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 556.0 nM 6.25 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine