Compound Detail
CHEMBL307650
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COc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(OC)cc34)c2c1
Basic Information
| ChEMBL ID | CHEMBL307650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXVCUIBICALTJA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.42
ALogP
6
HBA
6
HBD
132.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 280.0 | nM | 6.55 | 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 |
Data from ChEMBL 36 via Core Engine