Compound Detail
CHEMBL4065483
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CC(C)(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL4065483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTDDMUHPSLOMLQ-AWEZNQCLSA-N |
6
Targets
6
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
498.9
MW (Da)
3.10
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.12 | 5.12 | 7630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.0 | mL.min-1.g-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | - | - | Homo sapiens |
| T1/2 | 1.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 4.0 | nM | 8.4 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
| Procathepsin L | Ki | = | 8.0 | nM | 8.1 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590751 |
| Rhodesain | Ki | = | 31.0 | nM | 7.51 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Cytochrome P450 2D6 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluore... | 29590751 |
| Cytochrome P450 2C9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluores... | 29590751 |
| L6 | IC50 | = | 7630.0 | nM | 5.12 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 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 | Unchecked | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Liver | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Trypanosoma brucei rhodesiense | 1 |
| 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