Compound Detail
CHEMBL2376819
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C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2376819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXQIRSPCAUQOEP-ZPMPWWEHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
0.95
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.85 | 14240.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23620.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 14240.0 | nM | 4.85 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| MCF7 | IC50 | = | 23620.0 | nM | 4.63 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine