Compound Detail
CHEMBL2172401
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O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBHLZRGGRUZBY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
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 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania CHEMBL2366686 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.89 | 6.6175 | 130.0 | 4 |
| L929 CHEMBL612267 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 130.0 | nM | 6.89 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| Leishmania | IC50 | = | 130.0 | nM | 6.89 | Leishmanicidal activity against Leishmania | 25019478 |
| Leishmania donovani | IC50 | = | 200.0 | nM | 6.7 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 210.0 | nM | 6.68 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 630.0 | nM | 6.2 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 amastigote i... | 22989363 |
| L929 | IC50 | = | 26400.0 | nM | 4.58 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 6 |
| 22989363 | 10.1021/jm301172v | ADMET | 5 |
| 22320402 | 10.1021/jm201121b | Unchecked | 2 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
| 22320402 | 10.1021/jm201121b | L929 | 1 |
| 22320402 | 10.1021/jm201121b | NON-PROTEIN TARGET | 1 |
| 22320402 | 10.1021/jm201121b | MDR | 1 |
| 25019478 | 10.1016/j.ejmech.2014.07.013 | Leishmania | 1 |
Data from ChEMBL 36 via Core Engine