Compound Detail
CHEMBL1087808
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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)cc2)ccc1OCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL1087808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRDUDPLRGGRHPO-GNXRPPCSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.64
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.72 | 5.59 | 1900.0 | 3 |
| Leishmania mexicana CHEMBL612880 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1900.0 | nM | 5.72 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 2900.0 | nM | 5.54 | Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 3100.0 | nM | 5.51 | Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... | 20004045 |
| Leishmania mexicana | EC50 | = | 27000.0 | nM | 4.57 | Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... | 20004045 |
| Leishmania major | EC50 | = | 48000.0 | nM | 4.32 | Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... | 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 |
Data from ChEMBL 36 via Core Engine