Compound Detail
CHEMBL1762764
ARMILLARIDIN Enter ChEMBL ID:
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COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL1762764 |
| Name | ARMILLARIDIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QETHRCCHQRWBIJ-OXKPQTCESA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
4.22
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.35
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| MONO-MAC-6 CHEMBL2366062 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.04 | 5.04 | 9200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human Jurkat cells | 21376582 |
| THP-1 | EC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human THP1 cells after 24 hrs by MTT assay | 25028062 |
| MONO-MAC-6 | EC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human MONO-MAC-6 cells after 24 hrs by MTT assay | 25028062 |
| MCF7 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human MCF7 cells | 21376582 |
| K562 | EC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 25028062 |
| K562 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human K562 cells | 21376582 |
| HeLa | EC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 25028062 |
| HeLa | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human HeLa cells | 21376582 |
| NON-PROTEIN TARGET | EC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human primary monocytes after 24 hrs by MTT assay | 25028062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | NON-PROTEIN TARGET | 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