Compound Detail
CHEMBL190348
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COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccccc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL190348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTXDQIFHYWGFBV-CONSDPRKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
5.20
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.51 | 6.51 | 308.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 116.0 | nM | 6.94 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
| Plasmepsin II | Ki | = | 308.0 | nM | 6.51 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974592 | 10.1021/jm040884n | Plasmepsin I | 1 |
| 15974592 | 10.1021/jm040884n | Plasmepsin II | 1 |
| 15974592 | 10.1021/jm040884n | Cathepsin D | 1 |
| 15974592 | 10.1021/jm040884n | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine