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

CHEMBL4162056

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
CCOCc1cn(-c2ccc(Cl)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162056
Phase Preclinical
Structure Type MOL
InChI Key FJULFFCNBYKZJR-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

237.7
MW (Da)
2.46
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClN3O
MW 237.69
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -2.35

Activity Summary

IC50 12 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.28 7.725 5.3 4
P2X purinoceptor 7
CHEMBL5183
 IC50 7.39 7.1767 41.1 6
Plasmodium falciparum
CHEMBL364
 IC50 5.55 5.24 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 5.3 nM 8.28 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 28858765
P2X purinoceptor 7 IC50 = 5.3 nM 8.28 Antagonist activity at human P2X7 receptor 37582195
P2X purinoceptor 7 IC50 = 41.09 nM 7.39 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 59.18 nM 7.23 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 67.46 nM 7.17 Antagonist activity at P2X7 receptor in LPS/IFNc-differentiated human THP-1 cell... 28858765
P2X purinoceptor 7 IC50 = 67.0 nM 7.17 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 28858765
P2X purinoceptor 7 IC50 = 69.0 nM 7.16 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 69.0 nM 7.16 Antagonist activity at mouse P2X7 receptor 37582195
P2X purinoceptor 7 IC50 = 83.0 nM 7.08 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 91.0 nM 7.04 Antagonist activity at P2X7 receptor in LPS/IFNc-differentiated Swiss mouse peri... 28858765
Plasmodium falciparum IC50 = 2800.0 nM 5.55 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human red ... 37542987
Plasmodium falciparum IC50 = 11650.0 nM 4.93 Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... 37556947

Literature References

PubMed DOI Target Context # Activities
28858765 10.1016/j.ejmech.2017.08.034 P2X purinoceptor 7 13
28858765 10.1016/j.ejmech.2017.08.034 Mus musculus 11
28858765 10.1016/j.ejmech.2017.08.034 No relevant target 5
28858765 10.1016/j.ejmech.2017.08.034 ADMET 3
28858765 10.1016/j.ejmech.2017.08.034 Peritoneal macrophage 2
37582195 10.1021/acs.jmedchem.3c00837 P2X purinoceptor 7 2
37542987 10.1016/j.ejmech.2023.115699 Plasmodium falciparum 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 2B15 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 2B7 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A10 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A9 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A8 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1-6 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A4 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A3 1
28858765 10.1016/j.ejmech.2017.08.034 UDP-glucuronosyltransferase 1A1 1
28858765 10.1016/j.ejmech.2017.08.034 Cytochrome P450 3A4 1
28858765 10.1016/j.ejmech.2017.08.034 Cytochrome P450 2D6 1
28858765 10.1016/j.ejmech.2017.08.034 Cytochrome P450 2C19 1
28858765 10.1016/j.ejmech.2017.08.034 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine