Compound Detail
CHEMBL440965
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CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL440965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLPSIHQYIUXYOW-SHJYOGRKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
3.00
ALogP
10
HBA
5
HBD
170.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.51
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 3.0 | nM | 8.52 | Inhibition of Plasmodium falciparum plasmepsin-2 | 17400453 |
| Plasmodium falciparum | EC50 | = | 3100.0 | nM | 5.51 | Antimicrobial activity against Plasmodium falciparum in erythrocytes | 17400453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17400453 | 10.1016/j.bmcl.2007.03.052 | Plasmepsin II | 1 |
| 17400453 | 10.1016/j.bmcl.2007.03.052 | Plasmodium falciparum | 1 |
| 17400453 | 10.1016/j.bmcl.2007.03.052 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine