Compound Detail
CHEMBL1086436
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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1086436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVHZENRAAKRNMB-IRWXFJROSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
786.9
MW (Da)
-0.83
ALogP
9
HBA
9
HBD
284.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
| Procathepsin L CHEMBL2113 | Ki | 4.47 | 4.47 | 33600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 1300.0 | nM | 5.89 | Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain | 19715342 |
| Unchecked | Ki | = | 9500.0 | nM | 5.02 | Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri... | 19715342 |
| Procathepsin L | Ki | = | 33600.0 | nM | 4.47 | Inhibition of bovine spleen cathepsin L | 19715342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19715342 | 10.1021/jm900629w | Unchecked | 3 |
| 19715342 | 10.1021/jm900629w | Rhodesain | 3 |
| 19715342 | 10.1021/jm900629w | Cathepsin B | 2 |
| 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