Compound Detail
CHEMBL467047
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Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL467047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTDBNJKMVASAKC-LNNUBQDUSA-N |
1
Targets
1
Activities
1
Assay Types
17
PK Parameters
19
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
-1.22
ALogP
10
HBA
4
HBD
148.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17920.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 49.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 681.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4.2 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 101535.41 | nM | Mus musculus |
| Cmax | 1816.08 | nM | Mus musculus |
| Cmax | 107.31 | nM | Rattus norvegicus |
| F | 2.1 | % | Rattus norvegicus |
| T1/2 | 7.43 | hr | Mus musculus |
| T1/2 | 1.53 | hr | Rattus norvegicus |
| T1/2 | 3.17 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 0.1 | nM | 10.0 | Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 clone aft... | 19289530 |
Literature References
Data from ChEMBL 36 via Core Engine