Compound Detail
CHEMBL1078142
MELLEOLIDE D Enter ChEMBL ID:
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COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL1078142 |
| Name | MELLEOLIDE D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSCSRVBGZZBKIW-IQEKTTGQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
2.10
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.31
IC50 1 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MONO-MAC-6 CHEMBL2366062 | EC50 | 4.31 | 4.31 | 48600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.22 | 4.22 | 60700.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.21 | 4.21 | 61660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MONO-MAC-6 | EC50 | = | 48600.0 | nM | 4.31 | Cytotoxicity against human MONO-MAC-6 cells after 24 hrs by MTT assay | 25028062 |
| NON-PROTEIN TARGET | EC50 | = | 60700.0 | nM | 4.22 | Cytotoxicity against human primary monocytes after 24 hrs by MTT assay | 25028062 |
| CCRF-CEM | IC50 | = | 61660.0 | nM | 4.21 | Cytotoxicity against human CCRF-CEM cells after 48 hrs by MTT assay | 19795841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25028062 | 10.1016/j.bmc.2014.06.032 | NON-PROTEIN TARGET | 2 |
| 19795841 | 10.1021/np900314p | HCT-116 | 1 |
| 19795841 | 10.1021/np900314p | MCF7 | 1 |
| 19795841 | 10.1021/np900314p | Jurkat | 1 |
| 19795841 | 10.1021/np900314p | CCRF-CEM | 1 |
| 21376582 | 10.1016/j.bmcl.2011.02.026 | MCF7 | 1 |
| 21376582 | 10.1016/j.bmcl.2011.02.026 | Jurkat | 1 |
| 21376582 | 10.1016/j.bmcl.2011.02.026 | HeLa | 1 |
| 21376582 | 10.1016/j.bmcl.2011.02.026 | K562 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | HeLa | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | K562 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | MONO-MAC-6 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine