Compound Detail
CHEMBL2069617
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL2069617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXRYCASBAWTCMH-FNZWTVRRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.1
MW (Da)
4.65
ALogP
6
HBA
4
HBD
121.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.71 | 6.245 | 197.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 197.0 | nM | 6.71 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 22884991 |
| Plasmodium falciparum | IC50 | = | 1675.0 | nM | 5.78 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 22884991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22884991 | 10.1016/j.bmcl.2012.07.069 | Unchecked | 4 |
| 22884991 | 10.1016/j.bmcl.2012.07.069 | Plasmodium falciparum | 2 |
| 22884991 | 10.1016/j.bmcl.2012.07.069 | Plasmepsin II | 1 |
| 22884991 | 10.1016/j.bmcl.2012.07.069 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine