Compound Detail
CHEMBL258727
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COc1ccc2nc3cc(Cl)ccc3c(NCCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)[C@H](C)N)c2c1
Basic Information
| ChEMBL ID | CHEMBL258727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFULEDGUASZZLZ-QHCPKHFHSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
8.28
ALogP
8
HBA
3
HBD
114.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.05
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| HL-60 CHEMBL383 | EC50 | 6.65 | 6.65 | 225.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.52 | 6.515 | 303.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| 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 | = | 0.9 | nM | 9.05 | Antimicrobial activity against Trypanosoma brucei brucei clone 427-221a after 48... | 17371810 |
| HL-60 | EC50 | = | 225.0 | nM | 6.65 | Cytotoxicity against human HL60 cells | 17371810 |
| Plasmodium falciparum | EC50 | = | 303.0 | nM | 6.52 | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 af... | 17371810 |
| Plasmodium falciparum | EC50 | = | 310.0 | nM | 6.51 | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... | 17371810 |
| Leishmania donovani | IC50 | = | 1000.0 | nM | 6.0 | Antiprotozoal activity against Leishmania donovani MHOM/SD/00/1S-2D strain proma... | 28886510 |
| 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 | ADMET | 2 |
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Leishmania donovani | 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 |
Data from ChEMBL 36 via Core Engine