Compound Detail
CHEMBL504290
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
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL504290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTZCOJPPFSGVIO-AYORVWLJSA-N |
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
843.9
MW (Da)
3.50
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.75 | 9.494 | 0.2 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2857.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2932.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.23 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 2.76 | hr | Rattus norvegicus |
| T1/2 | 6.418 | hr | Homo sapiens |
| T1/2 | 7.69 | hr | Rattus norvegicus |
| Vd | 20.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 0.02 | nM | 10.7 | Cytotoxicity against human SKOV3 cells after 72 hrs by SRB assay | 18524425 |
| NON-PROTEIN TARGET | IC50 | = | 0.1762 | nM | 9.75 | Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.282 | nM | 9.55 | Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.3321 | nM | 9.48 | Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.3693 | nM | 9.43 | Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.5539 | nM | 9.26 | Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... | 21396751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21396751 | 10.1016/j.ejmech.2011.02.027 | NON-PROTEIN TARGET | 5 |
| 21396751 | 10.1016/j.ejmech.2011.02.027 | Rattus norvegicus | 5 |
| 18524425 | 10.1016/j.ejmech.2008.04.004 | Mus musculus | 4 |
| 21396751 | 10.1016/j.ejmech.2011.02.027 | Liver microsomes | 3 |
| 18524425 | 10.1016/j.ejmech.2008.04.004 | A549 | 2 |
| 18524425 | 10.1016/j.ejmech.2008.04.004 | SK-OV-3 | 1 |
| 21396751 | 10.1016/j.ejmech.2011.02.027 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine