Compound Detail
CHEMBL1086432
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1086432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQEGTLKERLJHMK-DORITFQFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
827.9
MW (Da)
-2.22
ALogP
10
HBA
10
HBD
327.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Procathepsin L CHEMBL2113 | Ki | 4.43 | 4.43 | 37500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 80.0 | nM | 7.1 | Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain | 19715342 |
| Cathepsin B | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human liver cathepsin B | 19715342 |
| Unchecked | Ki | = | 5200.0 | nM | 5.28 | Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri... | 19715342 |
| Plasmodium falciparum | IC50 | = | 32000.0 | nM | 4.5 | Antiplasmodial activity against Plasmodium falciparum FCBR by fluorometric metho... | 19715342 |
| Procathepsin L | Ki | = | 37500.0 | nM | 4.43 | Inhibition of bovine spleen cathepsin L | 19715342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19715342 | 10.1021/jm900629w | Cathepsin B | 4 |
| 19715342 | 10.1021/jm900629w | Unchecked | 3 |
| 19715342 | 10.1021/jm900629w | Rhodesain | 3 |
| 19715342 | 10.1021/jm900629w | Trypanosoma brucei brucei | 1 |
| 19715342 | 10.1021/jm900629w | Procathepsin L | 1 |
| 19715342 | 10.1021/jm900629w | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine