Compound Detail
CHEMBL76694
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O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccc(Br)cc12
Basic Information
| ChEMBL ID | CHEMBL76694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVPRCQOYXLHSFL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
674.5
MW (Da)
4.93
ALogP
4
HBA
6
HBD
113.8
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 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 76.0 | nM | 7.12 | 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