Compound Detail
CHEMBL339999
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CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)C3[C@H](O)C12
Basic Information
| ChEMBL ID | CHEMBL339999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYCVENHJHWGJDJ-SMHFBFMPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
1.54
ALogP
10
HBA
6
HBD
181.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug transporter MdfA CHEMBL4785 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug transporter MdfA | IC50 | = | 600.0 | nM | 6.22 | Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared f... | 8426364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426364 | 10.1021/jm00055a008 | Multidrug transporter MdfA | 1 |
Data from ChEMBL 36 via Core Engine