Compound Detail
CHEMBL2069616
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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)OCc3ccccc3)cc2)cc1)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL2069616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBZRWHXGUQIKAE-SDWZQKNDSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
6.18
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.47
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.47 | 8.7675 | 0.3 | 4 |
| Plasmepsin II CHEMBL4414 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.42 | 5.375 | 3850.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.34 | nM | 9.47 | Inhibition of Plasmodium ovale PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Plasmepsin II | Ki | = | 1.9 | nM | 8.72 | Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 22884991 |
| Unchecked | Ki | = | 2.1 | nM | 8.68 | Inhibition of Plasmodium malariae PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Ly... | 22884991 |
| Unchecked | Ki | = | 2.6 | nM | 8.59 | Inhibition of Plasmodium falciparum PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 22884991 |
| Unchecked | Ki | = | 4.7 | nM | 8.33 | Inhibition of Plasmodium vivax PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Plasmodium falciparum | IC50 | = | 3850.0 | nM | 5.42 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 22884991 |
| Plasmodium falciparum | IC50 | = | 4680.0 | nM | 5.33 | 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