Compound Detail
CHEMBL4594805
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CN(C)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)C)c(=O)c4c5[nH]c6ccccc6[nH]c5c(c1=O)c2c34
Basic Information
| ChEMBL ID | CHEMBL4594805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSAOOOFCWZKZLY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.49
ALogP
8
HBA
2
HBD
116.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 10.15 | 9.87 | 0.1 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 0.07 | nM | 10.15 | Trypanocidal activity against bloodstream-stage Trypanosoma brucei measured afte... | 38924701 |
| Trypanosoma brucei | IC50 | = | 0.26 | nM | 9.59 | Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... | 38924701 |
| Leishmania major | IC50 | = | 2.0 | nM | 8.7 | Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... | 38924701 |
| MRC5 | IC50 | = | 23.0 | nM | 7.64 | 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 | quadruplex DNA | 6 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | ADMET | 5 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Trypanosoma brucei | 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