Compound Detail
CHEMBL2332132
SECAUBRYOLIDE Enter ChEMBL ID:
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C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2332132 |
| Name | SECAUBRYOLIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGFKYIOSMXLVPZ-PDRQEGEBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.21
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 17190447 |
| PC-3 | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human PC-3 cells after 48 hrs by MTT assay | 17190447 |
| HeLa | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 17190447 |
| MCF7 | IC50 | = | 52000.0 | nM | 4.28 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17190447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23550966 | 10.1021/np3006887 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 17190447 | 10.1021/np060273t | MCF7 | 1 |
| 17190447 | 10.1021/np060273t | MDA-MB-231 | 1 |
| 17190447 | 10.1021/np060273t | PC-3 | 1 |
| 17190447 | 10.1021/np060273t | HeLa | 1 |
| 23550966 | 10.1021/np3006887 | DNA topoisomerase 2-alpha | 1 |
| 23550966 | 10.1021/np3006887 | ADMET | 1 |
| 23550966 | 10.1021/np3006887 | HEK293 | 1 |
| 23550966 | 10.1021/np3006887 | NON-PROTEIN TARGET | 1 |
| 23550966 | 10.1021/np3006887 | Lu1 | 1 |
| 23550966 | 10.1021/np3006887 | MCF7 | 1 |
| 23550966 | 10.1021/np3006887 | Col2 | 1 |
| 23550966 | 10.1021/np3006887 | KB | 1 |
| 23550966 | 10.1021/np3006887 | P388 | 1 |
Data from ChEMBL 36 via Core Engine