Compound Detail
CHEMBL2069613
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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)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL2069613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCAWIMDCJRNFFT-YPCKZBKDSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
872.5
MW (Da)
6.76
ALogP
9
HBA
7
HBD
199.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.32
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.32 | 8.5175 | 0.5 | 4 |
| Plasmepsin II CHEMBL4414 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.19 | 7.065 | 64.0 | 2 |
| Cathepsin D CHEMBL2581 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.48 | nM | 9.32 | Inhibition of Plasmodium vivax PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Unchecked | Ki | = | 2.4 | nM | 8.62 | Inhibition of Plasmodium malariae PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Ly... | 22884991 |
| Plasmepsin II | Ki | = | 3.8 | nM | 8.42 | Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 22884991 |
| Unchecked | Ki | = | 8.5 | nM | 8.07 | Inhibition of Plasmodium ovale PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... | 22884991 |
| Unchecked | Ki | = | 8.7 | nM | 8.06 | Inhibition of Plasmodium falciparum PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... | 22884991 |
| Plasmodium falciparum | IC50 | = | 64.0 | nM | 7.19 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 22884991 |
| Plasmodium falciparum | IC50 | = | 114.0 | nM | 6.94 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 22884991 |
| Cathepsin D | IC50 | = | 540.0 | nM | 6.27 | Inhibition of human cathepsin D | 22884991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22884991 | 10.1016/j.bmcl.2012.07.069 | Unchecked | 5 |
| 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