Compound Detail
CHEMBL1087807
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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL1087807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAEMKXZOQHJAPG-MKICQXMISA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
6.65
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.92
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.92 | 5.87 | 1200.0 | 3 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Leishmania mexicana CHEMBL612880 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1200.0 | nM | 5.92 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 1600.0 | nM | 5.8 | Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... | 20004045 |
| Prostaglandin E synthase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 26588603 |
| Leishmania mexicana | EC50 | = | 27000.0 | nM | 4.57 | Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... | 20004045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Trypanosoma brucei brucei | 3 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania major | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania mexicana | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | HEK293 | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Unchecked | 1 |
| 26588603 | 10.1021/acs.jnatprod.5b00700 | Histone deacetylase | 1 |
| 26588603 | 10.1021/acs.jnatprod.5b00700 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine