Compound Detail
CHEMBL462415
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Basic Information
| ChEMBL ID | CHEMBL462415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHBGYXBRHYAUEU-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
315.7
MW (Da)
4.32
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
EC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.225 | 200.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.7 | 6.46 | 200.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against HCV genotype 1b infected in Ava5 cells assessed as in... | 22059983 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL12p40 production in mo... | 18715785 |
| Schistosoma mansoni | IC50 | = | 200.0 | nM | 6.7 | Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs b... | 33479649 |
| Schistosoma mansoni | IC50 | = | 600.0 | nM | 6.22 | Antischistosomal activity against adult Schistosoma mansoni incubated for 72 hrs... | 33479649 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL6 production in mouse ... | 18715785 |
| Hepatitis B virus | EC50 | = | 3700.0 | nM | 5.43 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 21553812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18715785 | 10.1016/j.bmc.2008.07.024 | Unchecked | 2 |
| 21553812 | 10.1021/jm200153p | Hepatitis B virus | 2 |
| 22059983 | 10.1021/jm201264t | Hepatitis C virus | 2 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 2 |
| 18715785 | 10.1016/j.bmc.2008.07.024 | ADMET | 1 |
| 21553812 | 10.1021/jm200153p | ADMET | 1 |
| 22059983 | 10.1021/jm201264t | Unchecked | 1 |
| 22059983 | 10.1021/jm201264t | ADMET | 1 |
Data from ChEMBL 36 via Core Engine