Compound Detail
CHEMBL559102
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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
Basic Information
| ChEMBL ID | CHEMBL559102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXCIXUFRIWJEEC-KQERWQABSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
0.97
ALogP
10
HBA
4
HBD
152.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 19555122 |
| PC-3 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19555122 |
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human U373 cells after 72 hrs by MTT assay | 19555122 |
| MCF7 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19555122 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based... | 19555122 |
| BXPC-3 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay | 19555122 |
| LoVo | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay | 19555122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19555122 | 10.1021/np800810f | PC-3 | 1 |
| 19555122 | 10.1021/np800810f | BXPC-3 | 1 |
| 19555122 | 10.1021/np800810f | LoVo | 1 |
| 19555122 | 10.1021/np800810f | A549 | 1 |
| 19555122 | 10.1021/np800810f | MCF7 | 1 |
| 19555122 | 10.1021/np800810f | NON-PROTEIN TARGET | 1 |
| 19555122 | 10.1021/np800810f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine