Compound Detail
CHEMBL4084041
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Basic Information
| ChEMBL ID | CHEMBL4084041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDTBJBMINMTIFO-LNNUBQDUSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
-1.07
ALogP
10
HBA
4
HBD
134.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
EC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.77 | 5.81 | 170.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Trypanosoma brucei AdoMetDC pre-incubated for 30 mins before AdoMe... | 28807574 |
| Trypanosoma brucei | EC50 | = | 370.0 | nM | 6.43 | Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... | 28807574 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of Trypanosoma brucei AdoMetDC without pre-incubation for 30 mins bef... | 28807574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28807574 | 10.1016/j.bmc.2017.07.063 | Unchecked | 2 |
| 28807574 | 10.1016/j.bmc.2017.07.063 | Liver | 2 |
| 28807574 | 10.1016/j.bmc.2017.07.063 | Trypanosoma brucei | 1 |
| 28807574 | 10.1016/j.bmc.2017.07.063 | MDCK-MDR1 | 1 |
Data from ChEMBL 36 via Core Engine