Compound Detail
CHEMBL1086429
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=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 | CHEMBL1086429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBWRCRYYBACCOH-KCCKNQBXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
849.0
MW (Da)
0.00
ALogP
9
HBA
9
HBD
284.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.64 | 4.64 | 22900.0 | 1 |
| Procathepsin L CHEMBL2113 | Ki | 4.46 | 4.46 | 34800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 200.0 | nM | 6.7 | Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain | 19715342 |
| Unchecked | Ki | = | 800.0 | nM | 6.1 | Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri... | 19715342 |
| Cathepsin B | Ki | = | 22900.0 | nM | 4.64 | Inhibition of human liver cathepsin B | 19715342 |
| Procathepsin L | Ki | = | 34800.0 | nM | 4.46 | 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