Compound Detail
CHEMBL447912
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C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL447912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPSWGLHADLBZCW-CSJYPWDASA-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)
0.22
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Calu-1 CHEMBL613505 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30629433 |
| HeLa | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 30629433 |
| Calu-1 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay | 30629433 |
| HepG2 | IC50 | = | 690.0 | nM | 6.16 | Cytotoxicity against human HepG2 cells by MTT assay | 19251412 |
| U-251 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay | 30629433 |
| Raji | IC50 | = | 1460.0 | nM | 5.84 | Cytotoxicity against human Raji cells by MTT assay | 19251412 |
| PC-3 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30629433 |
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 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | PC-3 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | HeLa | 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