Compound Detail
CHEMBL2069615
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CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)cc1)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL2069615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHIDJRPHIGMMFH-SDWZQKNDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
672.9
MW (Da)
5.75
ALogP
6
HBA
5
HBD
145.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.96 | 8.155 | 1.1 | 4 |
| Plasmepsin II CHEMBL4414 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.1 | nM | 8.96 | Inhibition of Plasmodium ovale PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Plasmepsin II | Ki | = | 1.3 | nM | 8.89 | Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 22884991 |
| Unchecked | Ki | = | 5.8 | nM | 8.24 | Inhibition of Plasmodium malariae PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Ly... | 22884991 |
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Inhibition of Plasmodium vivax PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Inhibition of Plasmodium falciparum PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 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