Compound Detail
CHEMBL595421
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
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL595421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAYYAIPFTSBIDH-BMFAISMBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.90
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 5.1 | 5.1 | 7950.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.57 | 4.57 | 27190.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.56 | 27320.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.14 | 4.14 | 72540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 7950.0 | nM | 5.1 | Antiangiogenic activity against HUVECs by Brdu incorporation assay | 19762246 |
| PC-3 | IC50 | = | 27190.0 | nM | 4.57 | Antiproliferative activity against human PC3 cells by Brdu incorporation assay | 19762246 |
| NON-PROTEIN TARGET | IC50 | = | 27320.0 | nM | 4.56 | Antiproliferative activity against human U87MG cells by Brdu incorporation assay | 19762246 |
| MDA-MB-435 | IC50 | = | 72540.0 | nM | 4.14 | Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... | 19762246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19762246 | 10.1016/j.bmc.2009.08.038 | MCF7 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | NON-PROTEIN TARGET | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | HUVEC | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | PC-3 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine