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Compound Detail

CHEMBL3674122

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O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-n2cnnc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674122
Phase Preclinical
Structure Type MOL
InChI Key RQOHJPRNTBWRPY-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
2.93
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.65
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 C17H12ClF3N6O
MW 408.77
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.74

Activity Summary

IC50 8 meas. best 7.92
Ki 4 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.92 7.92 12.1 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.9 12.6 4
P2X purinoceptor 7
CHEMBL2496
 IC50 6.31 6.31 485.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 12.1 nM 7.92 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 12.1 nM 7.92 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.1 nM 7.92 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.1 nM 7.92 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 485.3 nM 6.31 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 485.0 nM 6.31 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 485.0 nM 6.31 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 485.0 nM 6.31 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine