Compound Detail
CHEMBL1096567
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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CNC(=O)OC1CC(C)(C)N([O])C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL1096567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPJXCZYFTOMIAF-XCZVAFSMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.7
MW (Da)
3.91
ALogP
11
HBA
1
HBD
151.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.06
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 8.7 | nM | 8.06 | Cytotoxicity against human HL60 cells after 72 hrs by CCK8 method | 20071056 |
| RPMI-8226 | IC50 | = | 73.0 | nM | 7.14 | Cytotoxicity against human RPMI8226 cells after 72 hrs by CCK8 method | 20071056 |
| A549 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20071056 |
| Kidney | IC50 | = | 13700.0 | nM | 4.86 | Antioxidant activity in Sprague-Dawley rat kidney assessed as lipid peroxidation... | 20071056 |
| Liver | IC50 | = | 14370.0 | nM | 4.84 | Antioxidant activity in Sprague-Dawley rat liver assessed as lipid peroxidation ... | 20071056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20071056 | 10.1016/j.ejmech.2009.12.032 | A549 | 1 |
| 20071056 | 10.1016/j.ejmech.2009.12.032 | RPMI-8226 | 1 |
| 20071056 | 10.1016/j.ejmech.2009.12.032 | HL-60 | 1 |
| 20071056 | 10.1016/j.ejmech.2009.12.032 | Kidney | 1 |
| 20071056 | 10.1016/j.ejmech.2009.12.032 | Liver | 1 |
Data from ChEMBL 36 via Core Engine