Compound Detail
CHEMBL358636
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CC1=C(CCCCC(=O)NCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL358636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLPYYVZBGMJQIJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
4.91
ALogP
9
HBA
5
HBD
179.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | IC50 | 6.35 | 6.325 | 450.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | IC50 | = | 450.0 | nM | 6.35 | Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase,... | 11170645 |
| Trypanothione reductase | IC50 | = | 500.0 | nM | 6.3 | Concentration required for inhibition of Trypanothione reductase (TcTR) from Try... | 10762041 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Concentration required for inhibition of human homologous Disulphide oxidoreduct... | 10762041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170645 | 10.1021/jm001079l | Trypanothione reductase | 5 |
| 10762041 | 10.1016/s0960-894x(00)00056-1 | Trypanothione reductase | 2 |
| 10762041 | 10.1016/s0960-894x(00)00056-1 | Unchecked | 1 |
| 11170645 | 10.1021/jm001079l | ADMET | 1 |
| 11170645 | 10.1021/jm001079l | Trypanosoma cruzi | 1 |
| 11170645 | 10.1021/jm001079l | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine