Compound Detail
CHEMBL2172414
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O=c1cc(-c2cccc(OCCOCCN(CCOCCOc3cccc(-c4cc(=O)c5ccccc5o4)c3)Cc3ccncc3)c2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRXLGMQWGYSYLE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
724.8
MW (Da)
7.62
ALogP
10
HBA
0
HBD
113.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.72 | 6.24 | 190.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 190.0 | nM | 6.72 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 440.0 | nM | 6.36 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 2300.0 | nM | 5.64 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 amastigote i... | 22989363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 4 |
| 22989363 | 10.1021/jm301172v | ADMET | 2 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine