Compound Detail
CHEMBL5542708
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O=c1c2ccc3c(=O)n(CCOCCO)c(=O)c4c5[nH]c6ccccc6[nH]c5c(c(=O)n1CCOCCO)c2c34
Basic Information
| ChEMBL ID | CHEMBL5542708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEFCKUASFWLBNP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
0.61
ALogP
10
HBA
4
HBD
168.6
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.89 | 6.715 | 130.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 130.0 | nM | 6.89 | Trypanocidal activity against bloodstream-stage Trypanosoma brucei measured afte... | 38924701 |
| Trypanosoma brucei | IC50 | = | 290.0 | nM | 6.54 | Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... | 38924701 |
| MRC5 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... | 38924701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38924701 | 10.1021/acs.jmedchem.4c00135 | ADMET | 3 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Trypanosoma brucei | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | quadruplex DNA | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | MRC5 | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine