Compound Detail
CHEMBL4081213
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N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4081213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWKXXMIGWXDPTM-INIZCTEOSA-N |
6
Targets
6
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
519.9
MW (Da)
2.73
ALogP
8
HBA
2
HBD
134.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Ki 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.45 | 6.45 | 353.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.g-1 | Mus musculus |
| CL | 22.6 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.0395 | - | Homo sapiens |
| T1/2 | 0.94 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 1.0 | nM | 9.0 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
| Rhodesain | Ki | = | 36.0 | nM | 7.44 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Procathepsin L | Ki | = | 353.0 | nM | 6.45 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590751 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluore... | 29590751 |
| Cytochrome P450 2C9 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluores... | 29590751 |
| Cytochrome P450 3A4 | IC50 | = | 8000.0 | nM | 5.1 | 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 | Liver | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Trypanosoma brucei rhodesiense | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Unchecked | 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