Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3674141

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674141
Phase Preclinical
Structure Type MOL
InChI Key FGPBCCAOXLWFTL-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
4.55
ALogP
4
HBA
0
HBD
59.0
PSA (Ų)
0.44
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 C20H13ClF4N4O
MW 436.80
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 7.76
Ki 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.76 7.76 17.4 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.2 7.2 63.1 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.96 5.96 1094.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 17.4 nM 7.76 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 17.4 nM 7.76 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 17.4 nM 7.76 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 17.4 nM 7.76 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 1094.0 nM 5.96 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 1094.0 nM 5.96 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1094.0 nM 5.96 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1094.0 nM 5.96 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine