Compound Detail
CHEMBL5170475
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CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
Basic Information
| ChEMBL ID | CHEMBL5170475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVCUZDPHOKRSOQ-PUXLSWPPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
900.9
MW (Da)
-3.22
ALogP
21
HBA
8
HBD
302.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| 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 | = | 60.0 | nM | 7.22 | Antitrypanosomal activity against Trypanosoma brucei incubated for 72 hrs by ala... | 35168151 |
| HT-29 | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 35168151 |
| Leishmania major | IC50 | = | 800.0 | nM | 6.1 | Antileishmanial activity against Leishmania major (MHOM/IL/80/Friedlin) promasti... | 35168151 |
| MRC5 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 35168151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35168151 | 10.1016/j.ejmech.2022.114183 | ADMET | 9 |
| 35168151 | 10.1016/j.ejmech.2022.114183 | quadruplex DNA | 4 |
| 35168151 | 10.1016/j.ejmech.2022.114183 | Trypanosoma brucei | 1 |
| 35168151 | 10.1016/j.ejmech.2022.114183 | Leishmania major | 1 |
| 35168151 | 10.1016/j.ejmech.2022.114183 | HT-29 | 1 |
| 35168151 | 10.1016/j.ejmech.2022.114183 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine