Compound Detail
CHEMBL422093
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Basic Information
| ChEMBL ID | CHEMBL422093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTLFMGDNZYQISN-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
13
Publications
1
Known Names
Molecular Properties
321.2
MW (Da)
3.99
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.48
IC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.71 | 5.71 | 1932.0 | 1 |
| Aromatase CHEMBL3859 | EC50 | 5.71 | 5.71 | 1930.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.345 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.2883 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 33.0 | nM | 7.48 | Antiviral activity against HCV JFH-1 infected in Huh7.5.1 cells after 48 hrs by ... | 26599718 |
| Aromatase | EC50 | = | 1930.0 | nM | 5.71 | In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... | 2296032 |
| Aromatase | IC50 | = | 1931.97 | nM | 5.71 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Cytochrome P450 2D6 | IC50 | = | 7300.0 | nM | 5.14 | Inhibitory concentration against cytochrome P450 2D6 | 15481972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Hepatitis C virus | 6 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | ADMET | 3 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Liver microsome | 2 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Hepatocyte | 2 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 2 |
| 2296032 | 10.1021/jm00163a065 | Aromatase | 1 |
| 15481972 | 10.1021/jm049934e | Cytochrome P450 2D6 | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Unchecked | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | HepG2 | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Histamine H1 receptor | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | No relevant target | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Murine leukemia virus | 1 |
| 26599718 | 10.1021/acs.jmedchem.5b00752 | Vesicular stomatitis virus | 1 |
Data from ChEMBL 36 via Core Engine