Compound Detail
CHEMBL4060895
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N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4060895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOVUCBVHLWEVEP-HNNXBMFYSA-N |
7
Targets
7
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
537.9
MW (Da)
2.87
ALogP
8
HBA
2
HBD
134.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.84 | 6.84 | 143.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.16 | 5.16 | 6990.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10.2 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.0148 | - | Homo sapiens |
| T1/2 | 1.42 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 6.0 | nM | 8.22 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
| Rhodesain | Ki | = | 14.0 | nM | 7.85 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Procathepsin L | Ki | = | 143.0 | nM | 6.84 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590751 |
| Cytochrome P450 2D6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluore... | 29590751 |
| L6 | IC50 | = | 6990.0 | nM | 5.16 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 29590751 |
| Cytochrome P450 2C9 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluores... | 29590751 |
| Cytochrome P450 3A4 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of CYP3A4 in human liver microsomes using DBF as substrate by fluores... | 29590751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Mus musculus | 4 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | No relevant target | 3 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Trypanosoma brucei rhodesiense | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Unchecked | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Liver | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Procathepsin L | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Rhodesain | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | L6 | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Cytochrome P450 3A4 | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Cytochrome P450 2D6 | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Cytochrome P450 2C9 | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine