Compound Detail
CHEMBL393912
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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](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL393912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWLXLRUDGLRYDR-ZHPRIASZSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
1.08
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.7 | 16000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human H460 cells | 19845390 |
| NCI-H460 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human H460 cells | 20527910 |
| NON-PROTEIN TARGET | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... | 25682561 |
| MCF7 | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... | 25682561 |
| A549 | IC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 25682561 |
| NON-PROTEIN TARGET | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human A549/CDDP cells assessed as growth inhi... | 25682561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25682561 | 10.1016/j.bmcl.2015.01.056 | NON-PROTEIN TARGET | 5 |
| 17239597 | 10.1016/j.bmcl.2006.09.068 | Unchecked | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | MCF7 | 1 |
| 30342363 | 10.1016/j.ejmech.2018.10.022 | Leishmania donovani | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | ADMET | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A2780 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | HepG2 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A549 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | SW480 | 1 |
| 20527910 | 10.1021/np900765y | NCI-H460 | 1 |
| 19845390 | 10.1021/np900368u | NCI-H460 | 1 |
| 15679325 | 10.1021/np040132w | PC-3 | 1 |
| 15679325 | 10.1021/np040132w | A549 | 1 |
| 15679325 | 10.1021/np040132w | NCI-H226 | 1 |
| 15679325 | 10.1021/np040132w | A498 | 1 |
| 7130988 | 10.1021/np50022a019 | Astrocyte | 1 |
| 7130988 | 10.1021/np50022a019 | KB | 1 |
Data from ChEMBL 36 via Core Engine