Compound Detail
CHEMBL111720
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O=C(C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL111720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNRLJKSYVDQMAQ-VXKWHMMOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
557.4
MW (Da)
4.38
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 6.64 | 6.64 | 230.0 | 2 |
| Plasmepsin I CHEMBL4687 | Ki | 6.08 | 6.08 | 822.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 230.0 | nM | 6.64 | In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... | 15189032 |
| Plasmepsin II | Ki | = | 230.0 | nM | 6.64 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
| Plasmepsin I | Ki | = | 822.0 | nM | 6.08 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Plasmepsin I | Ki | = | 822.0 | nM | 6.08 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189032 | 10.1021/jm031106i | Plasmepsin I | 1 |
| 15189032 | 10.1021/jm031106i | Plasmepsin II | 1 |
| 15189032 | 10.1021/jm031106i | Cathepsin D | 1 |
| 15189032 | 10.1021/jm031106i | Plasmodium falciparum | 1 |
| 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