Compound Detail
CHEMBL333888
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CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
Basic Information
| ChEMBL ID | CHEMBL333888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACIHDBXDAVSHPZ-LORFFOPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
1.41
ALogP
10
HBA
6
HBD
181.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug transporter MdfA CHEMBL4785 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug transporter MdfA | IC50 | = | 300.0 | nM | 6.52 | 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