Compound Detail
CHEMBL1087304
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CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(Sc4ccccc4)C3=O)[C@@H](C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1087304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTELICBTFGWAMA-ISCKJPLLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
6.93
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.38 | 4.38 | 41500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.26 | 4.26 | 54800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human K562 cells by MTT assay | 19995673 |
| NON-PROTEIN TARGET | IC50 | = | 41500.0 | nM | 4.38 | Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... | 19995673 |
| HeLa | IC50 | = | 54800.0 | nM | 4.26 | 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 | K562 | 1 |
| 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 | 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