Compound Detail
CHEMBL5624912
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Basic Information
| ChEMBL ID | CHEMBL5624912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZKKJKLQMUSIDJ-VMPITWQZSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
370.8
MW (Da)
5.27
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.45
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.45 | 7.72 | 3.6 | 3 |
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.96 | 5.96 | 1110.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.075 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 3.58 | nM | 8.45 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1B1 | IC50 | = | 3.58 | nM | 8.45 | Inhibition of human CYP1B1 in human liver microsomes by LC-MS/MS analysis | 37315474 |
| Cytochrome P450 1B1 | Ki | = | 3.92 | nM | 8.41 | Competitive inhibition of human CYP1B1 overexpressed in CHO cells assessed as pr... | 37315474 |
| Cytochrome P450 1B1 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human CYP1B1 overexpressed in CHO cells assessed as protein cataly... | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 1110.0 | nM | 5.96 | Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 1110.0 | nM | 5.96 | Inhibition of human CYP1A1 in human liver microsomes by LC-MS/MS analysis | 37315474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 5 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Unchecked | 3 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | ADMET | 3 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A1 | 2 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A2 | 2 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | MCF7 | 2 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Aryl hydrocarbon receptor | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2A6 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2C8 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2C9 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2C19 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2D6 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 2E1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine