Compound Detail
CHEMBL461542
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
Basic Information
| ChEMBL ID | CHEMBL461542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIPWVXLUWLNIBY-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
4.68
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 7.11 | 7.11 | 76.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.525 | 120.0 | 2 |
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 6.5 | 6.5 | 315.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 76.9 | nM | 7.11 | Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... | 32345019 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL12p40 production in mo... | 18715785 |
| P2X purinoceptor 4 | IC50 | = | 155.0 | nM | 6.81 | Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... | 32345019 |
| P2X purinoceptor 7 | IC50 | = | 315.0 | nM | 6.5 | Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... | 32345019 |
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL6 production in mouse ... | 18715785 |
| Hepatitis C virus | EC50 | = | 3500.0 | nM | 5.46 | Antiviral activity against HCV genotype 1b infected in Ava5 cells assessed as in... | 22059983 |
| ADMET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18715785 | 10.1016/j.bmc.2008.07.024 | Unchecked | 2 |
| 22059983 | 10.1021/jm201264t | Hepatitis C virus | 2 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 1 | 2 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 2 | 2 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 3 | 2 |
| 18715785 | 10.1016/j.bmc.2008.07.024 | ADMET | 1 |
| 22059983 | 10.1021/jm201264t | No relevant target | 1 |
| 22059983 | 10.1021/jm201264t | Unchecked | 1 |
| 22059983 | 10.1021/jm201264t | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
| 23414802 | 10.1016/j.bmcl.2013.01.055 | Transmembrane protease serine 4 | 1 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 4 | 1 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine