Compound Detail
CHEMBL558544
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CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
Basic Information
| ChEMBL ID | CHEMBL558544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKBDXZRKAYVFOV-KIBPUUONSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
0.51
ALogP
12
HBA
4
HBD
178.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 19555122 |
| PC-3 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19555122 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based... | 19555122 |
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human U373 cells after 72 hrs by MTT assay | 19555122 |
| MCF7 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19555122 |
| BXPC-3 | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay | 19555122 |
| LoVo | IC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay | 19555122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19555122 | 10.1021/np800810f | A549 | 3 |
| 19555122 | 10.1021/np800810f | NON-PROTEIN TARGET | 2 |
| 19555122 | 10.1021/np800810f | Unchecked | 2 |
| 19555122 | 10.1021/np800810f | PC-3 | 1 |
| 19555122 | 10.1021/np800810f | BXPC-3 | 1 |
| 19555122 | 10.1021/np800810f | LoVo | 1 |
| 19555122 | 10.1021/np800810f | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine