Compound Detail
CHEMBL522203
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C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
Basic Information
| ChEMBL ID | CHEMBL522203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTBPPXIZDUWCFX-HGSYIYTCSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
1.55
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.26 | 6.26 | 549.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.06 | 6.055 | 863.0 | 2 |
| Calu-1 CHEMBL613505 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.29 | 5.29 | 5170.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Raji CHEMBL614628 | IC50 | 4.84 | 4.84 | 14560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 549.0 | nM | 6.26 | Cytotoxicity against human A549 cells by MTT assay | 26323871 |
| HeLa | IC50 | = | 863.0 | nM | 6.06 | Cytotoxicity against human HeLa cells by MTT assay | 26323871 |
| HeLa | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 30629433 |
| Calu-1 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay | 30629433 |
| MCF7 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30629433 |
| U-251 | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay | 30629433 |
| HepG2 | IC50 | = | 5170.0 | nM | 5.29 | Cytotoxicity against human HepG2 cells by MTT assay | 19251412 |
| PC-3 | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30629433 |
| Raji | IC50 | = | 14560.0 | nM | 4.84 | Cytotoxicity against human Raji cells by MTT assay | 19251412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19251412 | 10.1016/j.bmcl.2009.02.045 | HepG2 | 1 |
| 19251412 | 10.1016/j.bmcl.2009.02.045 | Raji | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | Bacillus subtilis | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | Staphylococcus aureus | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | HeLa | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | A549 | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | Escherichia coli | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | Mycobacterium tuberculosis | 1 |
| 26323871 | 10.1016/j.bmcl.2015.08.044 | Candida albicans | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | HeLa | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | PC-3 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | MCF7 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | Calu-1 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | U-251 | 1 |
Data from ChEMBL 36 via Core Engine