Compound Detail
CHEMBL3892151
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CO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O
Basic Information
| ChEMBL ID | CHEMBL3892151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZDPAFWDOHFSJX-ZDAMRSHRSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.8
MW (Da)
2.62
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.21 | 4.98 | 6200.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... | 27560695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560695 | 10.1021/acs.jnatprod.6b00639 | NON-PROTEIN TARGET | 5 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Pseudomonas aeruginosa | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Salmonella enteritidis | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Escherichia coli | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Bacillus spizizenii | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine