Compound Detail
CHEMBL578298
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](CCSC)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL578298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKZWDMLXMASSPU-LUMKLEGXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
4.45
ALogP
12
HBA
3
HBD
174.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Heart CHEMBL613629 | IC50 | 5.23 | 5.23 | 5890.0 | 1 |
| Liver CHEMBL613642 | IC50 | 5.16 | 5.16 | 6850.0 | 1 |
| Kidney CHEMBL613638 | IC50 | 5.12 | 5.12 | 7550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 161.0 | nM | 6.79 | Octanol-water partition coefficient, log P of the compound | 20053564 |
| A549 | IC50 | = | 420.0 | nM | 6.38 | Cytotoxicity against human A549 cells after 48 hrs | 20053564 |
| RPMI-8226 | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human RPMI8226 cells after 48 hrs | 20053564 |
| HL-60 | IC50 | = | 670.0 | nM | 6.17 | Cytotoxicity against human HL60 cells after 48 hrs | 20053564 |
| Heart | IC50 | = | 5890.0 | nM | 5.23 | Antioxidant activity in Sprague-Dawley rat heart assessed as inhibition of malon... | 20053564 |
| Liver | IC50 | = | 6850.0 | nM | 5.16 | Antioxidant activity in Sprague-Dawley rat liver assessed as inhibition of malon... | 20053564 |
| Kidney | IC50 | = | 7550.0 | nM | 5.12 | Antioxidant activity in Sprague-Dawley rat kidney assessed as inhibition of malo... | 20053564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20053564 | 10.1016/j.bmcl.2009.12.048 | A549 | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | HL-60 | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | RPMI-8226 | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | Liver | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | Kidney | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | Heart | 1 |
| 20053564 | 10.1016/j.bmcl.2009.12.048 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine