Compound Detail
CHEMBL405356
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COc1ccc2nc3cc(Cl)ccc3c(NCCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2c1
Basic Information
| ChEMBL ID | CHEMBL405356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRUFSPFZLSXBIH-MHZLTWQESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
856.9
MW (Da)
8.97
ALogP
10
HBA
4
HBD
156.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| HL-60 CHEMBL383 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.5 | 6.485 | 314.0 | 2 |
| Entamoeba histolytica CHEMBL612853 | EC50 | 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 brucei | EC50 | = | 2.4 | nM | 8.62 | Antimicrobial activity against Trypanosoma brucei brucei clone 427-221a after 48... | 17371810 |
| HL-60 | EC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human HL60 cells | 17371810 |
| Plasmodium falciparum | EC50 | = | 314.0 | nM | 6.5 | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... | 17371810 |
| Plasmodium falciparum | EC50 | = | 341.0 | nM | 6.47 | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 af... | 17371810 |
| Entamoeba histolytica | EC50 | = | 5000.0 | nM | 5.3 | Antimicrobial activity against Entamoeba histolytica HM1 IMSS trophozoites after... | 17371810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371810 | 10.1128/aac.01418-06 | Schistosoma mansoni | 3 |
| 17371810 | 10.1128/aac.01418-06 | Plasmodium falciparum | 2 |
| 17371810 | 10.1128/aac.01418-06 | Trypanosoma brucei brucei | 2 |
| 17371810 | 10.1128/aac.01418-06 | HL-60 | 2 |
| 17371810 | 10.1128/aac.01418-06 | Unchecked | 2 |
| 17371810 | 10.1128/aac.01418-06 | Trypanosoma cruzi | 1 |
| 17371810 | 10.1128/aac.01418-06 | Leishmania donovani | 1 |
| 17371810 | 10.1128/aac.01418-06 | Entamoeba histolytica | 1 |
| 17371810 | 10.1128/aac.01418-06 | Trichomonas vaginalis | 1 |
| 17371810 | 10.1128/aac.01418-06 | Leishmania major | 1 |
| 17371810 | 10.1128/aac.01418-06 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine