Compound Detail
CHEMBL4164350
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COC(=O)[C@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)C[C@@H](C)[C@H]4O)C5=O)c(O)c3C(=O)C1=C(O)CC[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL4164350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCPGLEPYZIAABI-QJAVGOATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
638.6
MW (Da)
2.23
ALogP
14
HBA
6
HBD
226.6
PSA (Ų)
0.27
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 786-0 CHEMBL613102 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 786-0 | IC50 | = | 46000.0 | nM | 4.34 | Cytotoxicity against human 786-O cells after 72 hrs by CCK8 assay | 29786436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29786436 | 10.1021/acs.jnatprod.8b00015 | ACHN | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | 786-0 | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | OS-RC-2 | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | HepG2 | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | SGC-7901 | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | Escherichia coli | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | Staphylococcus aureus | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | Erysipelothrix rhusiopathiae | 1 |
| 29786436 | 10.1021/acs.jnatprod.8b00015 | Pasteurella multocida | 1 |
Data from ChEMBL 36 via Core Engine