Compound Detail
CHEMBL1088207
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=CC1=O
Basic Information
| ChEMBL ID | CHEMBL1088207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUALCSGBYKIGMP-CMRTURKBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
6.67
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.6 | 4.6 | 25100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human K562 cells by MTT assay | 19995673 |
| NON-PROTEIN TARGET | IC50 | = | 24400.0 | nM | 4.61 | Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... | 19995673 |
| HeLa | IC50 | = | 25100.0 | nM | 4.6 | 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