Compound Detail
CHEMBL58557
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Basic Information
| ChEMBL ID | CHEMBL58557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSFSCIRMLOMJJF-UXBLZVDNSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
4.62
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.12 | 6.12 | 749.9 | 2 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.77 | 5.77 | 1692.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4817 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.72 | nM | 8.33 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Plasmodium falciparum | IC50 | = | 749.89 | nM | 6.12 | Inhibition of Plasmodium falciparum W2 | - |
| Plasmodium falciparum | IC50 | = | 750.0 | nM | 6.12 | Inhibition of Plasmodium falciparum W2 | - |
| Cytochrome P450 1A1 | IC50 | = | 1692.0 | nM | 5.77 | Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin | 37315474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113816 | 10.1016/s0960-894x(02)00317-7 | Nitric oxide synthase, inducible | 2 |
| - | 10.1007/s00044-011-9900-1 | Plasmodium falciparum | 2 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | ADMET | 2 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A2 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Unchecked | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine