Compound Detail
CHEMBL495104
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C=CCOc1cc(OC)c(C(=O)/C=C/c2cc(OCC=C)c(Br)c(OCC=C)c2)c(OCC=C)c1
Basic Information
| ChEMBL ID | CHEMBL495104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTAUOISYROFHCI-ZHACJKMWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
6.61
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.02 | 4.02 | 96300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 6900.0 | nM | 5.16 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 in african green... | 18798609 |
| Vero | IC50 | = | 96300.0 | nM | 4.02 | Cytotoxicity against african green monkey Vero cells by MTT assay | 18798609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18798609 | 10.1021/jm800812k | Trypanosoma cruzi | 1 |
| 18798609 | 10.1021/jm800812k | Unchecked | 1 |
| 18798609 | 10.1021/jm800812k | Vero | 1 |
| 19962891 | 10.1016/j.bmcl.2009.11.033 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine