Compound Detail
CHEMBL446326
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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)CF)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL446326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQZCJRMVMTZZIB-VCVYQWHSSA-N |
3
Targets
7
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
825.9
MW (Da)
3.21
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 7 meas. best 10.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.49 | 9.544 | 0.0 | 5 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| A549 CHEMBL392 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 914.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 994.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 84.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.24 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 5.62 | hr | Rattus norvegicus |
| T1/2 | 2.027 | hr | Homo sapiens |
| T1/2 | 12.2 | hr | Rattus norvegicus |
| Vd | 89.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.0322 | nM | 10.49 | Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.1564 | nM | 9.81 | Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.5057 | nM | 9.3 | Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.7917 | nM | 9.1 | Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... | 21396751 |
| NON-PROTEIN TARGET | IC50 | = | 0.9583 | nM | 9.02 | Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... | 21396751 |
| SK-OV-3 | IC50 | = | 3.8 | nM | 8.42 | Cytotoxicity against human SKOV3 cells after 72 hrs by SRB assay | 18524425 |
| A549 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24269481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18524425 | 10.1016/j.ejmech.2008.04.004 | Mus musculus | 5 |
| 21396751 | 10.1016/j.ejmech.2011.02.027 | NON-PROTEIN TARGET | 5 |
| 21396751 | 10.1016/j.ejmech.2011.02.027 | Rattus norvegicus | 5 |
| 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 |
| 24269481 | 10.1016/j.bmcl.2013.10.007 | A549 | 1 |
Data from ChEMBL 36 via Core Engine