Compound Detail
CHEMBL514750
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
CNC1=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 | CHEMBL514750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGVBOCPGXNSSLL-NRVXSKMLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
341.5
MW (Da)
4.36
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... | 19995673 |
| K562 | IC50 | = | 9300.0 | nM | 5.03 | Cytotoxicity against human K562 cells by MTT assay | 19995673 |
| HeLa | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human HeLa cells assessed as decrease in total cellular pro... | 19995673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15387642 | 10.1021/np049873n | HaCaT | 3 |
| 19995673 | 10.1016/j.ejmech.2009.11.033 | PBMC | 2 |
| - | 10.1021/np50069a027 | Agrobacterium tumefaciens | 1 |
| - | 10.1021/np50069a027 | Artemia | 1 |
| - | 10.1021/np50069a027 | Staphylococcus aureus | 1 |
| 15387642 | 10.1021/np049873n | Neutrophil | 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 | 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