Compound Detail
CHEMBL5420576
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Basic Information
| ChEMBL ID | CHEMBL5420576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPJDYOVQYFIADA-VWLOTQADSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
16
Publications
0
Known Names
Molecular Properties
545.4
MW (Da)
3.48
ALogP
7
HBA
1
HBD
62.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| 16HBE14o- CHEMBL4296395 | IC50 | 4.86 | 4.86 | 13970.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.86 | 4.86 | 13970.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.86 | 4.86 | 13970.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.86 | 4.86 | 13970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1258.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 26.67 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.04 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate p... | 37218609 |
| HUVEC | IC50 | = | 13970.0 | nM | 4.86 | Cytotoxicity against human HUVEC cells assessed as cell viability measured after... | 37218609 |
| MCF-10A | IC50 | = | 13970.0 | nM | 4.86 | Cytotoxicity against human MCF-10A cells assessed as cell viability measured aft... | 37218609 |
| 16HBE14o- | IC50 | = | 13970.0 | nM | 4.86 | Cytotoxicity against human 16HBE14o- cells assessed as cell viability measured a... | 37218609 |
| L02 | IC50 | = | 13970.0 | nM | 4.86 | Cytotoxicity against human L02 cells assessed as cell viability measured after 4... | 37218609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Candida albicans | 15 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Lanosterol 14-alpha demethylase | 10 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | ADMET | 3 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Aspergillus fumigatus | 2 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Meyerozyma guilliermondii | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Candida parapsilosis | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Candida tropicalis | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Nakaseomyces glabratus | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Cryptococcus neoformans | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | HUVEC | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | MCF-10A | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | 16HBE14o- | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | L02 | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Erythrocyte | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Cytochrome P450 3A4 | 1 |
| 37218609 | 10.1021/acs.jmedchem.3c00266 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine