Compound Detail
CHEMBL1086193
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[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)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1086193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQSLQXPZRBGBRB-VGMIXRAQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
815.9
MW (Da)
-2.36
ALogP
10
HBA
10
HBD
327.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.57
IC50 1 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.0 | 5.0 | 10100.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 2700.0 | nM | 5.57 | Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain | 19715342 |
| Unchecked | Ki | = | 10100.0 | nM | 5.0 | Inhibition of Plasmodium falciparum recombinant falcipain-2 expressed in Escheri... | 19715342 |
| Plasmodium falciparum | IC50 | = | 74000.0 | nM | 4.13 | Antiplasmodial activity against Plasmodium falciparum FCBR by fluorometric metho... | 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 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine