Compound Detail
CHEMBL4753879
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COc1ccc2nc3cc(Cl)ccc3c(N3CCN(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)C(C)C3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4753879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCOYDSVOJWTDCJ-LASDWBPBSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
652.2
MW (Da)
6.79
ALogP
9
HBA
0
HBD
74.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.77 | 7.575 | 17.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.8 | 5.71 | 1590.0 | 2 |
| CHO CHEMBL613853 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 17.0 | nM | 7.77 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... | 32987134 |
| Plasmodium falciparum | IC50 | = | 41.3 | nM | 7.38 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 32987134 |
| Leishmania major | IC50 | = | 690.0 | nM | 6.16 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 32987134 |
| Leishmania donovani | IC50 | = | 1590.0 | nM | 5.8 | Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... | 32987134 |
| Leishmania donovani | IC50 | = | 2380.0 | nM | 5.62 | Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... | 32987134 |
| CHO | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against CHO cells assessed as reduction in cell viability by MTT as... | 32987134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32987134 | 10.1016/j.bmcl.2020.127581 | Unchecked | 3 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Plasmodium falciparum | 2 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Leishmania donovani | 2 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | CHO | 1 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine