Compound Detail
CHEMBL2368096
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CCN(CC)C(=S)SC(CC1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3)SC(=S)N(CC)CC
Basic Information
| ChEMBL ID | CHEMBL2368096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCSZASMZKPYZPG-PSSSFXMUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
590.9
MW (Da)
5.81
ALogP
9
HBA
0
HBD
60.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| BC CHEMBL613535 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.9 | nM | 8.72 | Antimalarial activity against Plasmodium falciparum | 11741486 |
| BC | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against BC cells. | 11741486 |
| ADMET | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against KB cells. | 11741486 |
| Vero | IC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against vero cells. | 11741486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741486 | 10.1021/jm0103007 | ADMET | 2 |
| 11741486 | 10.1021/jm0103007 | Plasmodium falciparum | 1 |
| 11741486 | 10.1021/jm0103007 | BC | 1 |
| 11741486 | 10.1021/jm0103007 | Vero | 1 |
Data from ChEMBL 36 via Core Engine