Compound Detail
CHEMBL76994
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O=C(/C=C/c1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)/C=C/c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL76994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGMBIIQVEHVUHL-MKICQXMISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
2.21
ALogP
8
HBA
8
HBD
163.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 1390.0 | nM | 5.86 | The compound was evaluated for inhibition of trypanothione reductase enzyme | 11055357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055357 | 10.1016/s0960-894x(00)00471-6 | Trypanothione reductase | 1 |
| 11055357 | 10.1016/s0960-894x(00)00471-6 | Glutathione reductase, mitochondrial | 1 |
| 9240356 | 10.1021/jm9603781 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine