Compound Detail
CHEMBL1088637
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COC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)C1=O
Basic Information
| ChEMBL ID | CHEMBL1088637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVKAFVFWYAIMKZ-SFPRVHAESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.78
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.26 | 5.245 | 5500.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human K562 cells by MTT assay | 19995673 |
| PBMC | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human phytohemagglutininin-stimulated PBMC cells assessed a... | 19995673 |
| PBMC | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human PBMC cells by MTT assay | 19995673 |
| NON-PROTEIN TARGET | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... | 19995673 |
| HeLa | IC50 | = | 13300.0 | nM | 4.88 | Cytotoxicity against human HeLa cells assessed as decrease in total cellular pro... | 19995673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19995673 | 10.1016/j.ejmech.2009.11.033 | PBMC | 2 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | NON-PROTEIN TARGET | 1 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | HeLa | 1 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | K562 | 1 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | Staphylococcus aureus | 1 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | Escherichia coli | 1 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | Artemia salina | 1 |
Data from ChEMBL 36 via Core Engine