Compound Detail
CHEMBL2018718
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C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)/C=C/CCCC1
Basic Information
| ChEMBL ID | CHEMBL2018718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RALXUFVWILFUQT-KATMXRAHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.76
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.41
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 3910.0 | nM | 5.41 | Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay | 22483395 |
| SK-OV-3 | IC50 | = | 4190.0 | nM | 5.38 | Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay | 22483395 |
| SK-MEL-2 | IC50 | = | 8350.0 | nM | 5.08 | Cytotoxicity against human SK-MEL-2 cells after 48 hrs by SRB assay | 22483395 |
| A549 | IC50 | = | 12440.0 | nM | 4.91 | Cytotoxicity against human A549 cells after 48 hrs by SRB assay | 22483395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22483395 | 10.1016/j.bmcl.2012.03.058 | A549 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | SK-OV-3 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | SK-MEL-2 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | XF498 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine