Compound Detail
CHEMBL4785591
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O=C1CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4785591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDRXODKITUOMRY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
729.1
MW (Da)
10.07
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.8
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | Ki | 4.72 | 4.72 | 19200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 560.0 | nM | 6.25 | Antitrypanosomal activity against bloodstream form of trypanosoma brucei brucei ... | 31982652 |
| Unchecked | Ki | = | 1600.0 | nM | 5.8 | Inhibition of Trypanosoma brucei PTR1 using H2B as substrate preincubated for 10... | 31982652 |
| Pteridine reductase 1 | Ki | = | 19200.0 | nM | 4.72 | Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 m... | 31982652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31982652 | 10.1016/j.ejmech.2020.112047 | Trypanosoma brucei brucei | 4 |
| 31982652 | 10.1016/j.ejmech.2020.112047 | Unchecked | 3 |
| 31982652 | 10.1016/j.ejmech.2020.112047 | Pteridine reductase 1 | 1 |
Data from ChEMBL 36 via Core Engine