Compound Detail
CHEMBL4099651
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CC(C)(C)c1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4099651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLUCDMYLHDPSAI-OQBYNLHGSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
3.69
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Ki 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Rhodesain CHEMBL4188 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 0.6 | nM | 9.22 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590750 |
| Procathepsin L | Ki | = | 2.3 | nM | 8.64 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590750 |
| Rhodesain | Ki | = | 18.0 | nM | 7.75 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590750 |
| L6 | IC50 | = | 38500.0 | nM | 4.42 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 29590750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29590750 | 10.1021/acs.jmedchem.7b01869 | Unchecked | 2 |
| 29590750 | 10.1021/acs.jmedchem.7b01869 | Procathepsin L | 1 |
| 29590750 | 10.1021/acs.jmedchem.7b01869 | Rhodesain | 1 |
| 29590750 | 10.1021/acs.jmedchem.7b01869 | Trypanosoma brucei rhodesiense | 1 |
| 29590750 | 10.1021/acs.jmedchem.7b01869 | L6 | 1 |
Data from ChEMBL 36 via Core Engine