Compound Detail
CHEMBL5531983
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COCCOCCNc1cc2c3c(ccc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O
Basic Information
| ChEMBL ID | CHEMBL5531983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXMSQEPTSLIALA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
2.01
ALogP
9
HBA
1
HBD
111.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 61.0 | nM | 7.21 | Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... | 38924701 |
| Leishmania major | IC50 | = | 4420.0 | nM | 5.36 | Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... | 38924701 |
| MRC5 | IC50 | = | 5000.0 | nM | 5.3 | 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 | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | quadruplex DNA | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | MRC5 | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Trypanosoma brucei | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine