Compound Detail
CHEMBL4452686
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CCOC(=O)c1sc(N/N=C/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)nc1C
Basic Information
| ChEMBL ID | CHEMBL4452686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVGIHZOCVWRGBY-FSJBWODESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.13
ALogP
8
HBA
2
HBD
122.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 6.13 | 6.13 | 740.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 740.0 | nM | 6.13 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
| Trypanosoma brucei gambiense | IC50 | = | 740.0 | nM | 6.13 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 33091607 |
| Leishmania major | IC50 | = | 7220.0 | nM | 5.14 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
| MRC5 | IC50 | = | 23500.0 | nM | 4.63 | Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ... | 33091607 |
| BJ | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human BJ cells after 24 hrs by redox-sensitive dye based fl... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Leishmania major | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | BJ | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | MRC5 | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine