Compound Detail
CHEMBL4597995
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CN(C)CCCN1C(=O)c2ccc3c4c(c(NCCCCCCCNc5cc6c7c(ccc8c7c5C(=O)N(CCCN(C)C)C8=O)C(=O)N(CCCN(C)C)C6=O)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
Basic Information
| ChEMBL ID | CHEMBL4597995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCVXQTYIIJPMCP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
999.2
MW (Da)
5.66
ALogP
14
HBA
2
HBD
186.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 15.0 | nM | 7.82 | Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... | 38924701 |
| MRC5 | IC50 | = | 62.0 | nM | 7.21 | Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... | 38924701 |
| Leishmania major | IC50 | = | 2590.0 | nM | 5.59 | Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... | 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