Compound Detail
CHEMBL3953659
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Basic Information
| ChEMBL ID | CHEMBL3953659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALKJREGOUJGYEK-AWEZNQCLSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.7
MW (Da)
4.68
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.41 | 5.4167 | 39.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42601.95 | ng.hr.mL-1 | Mus musculus |
| Cmax | 37600.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 39.0 | nM | 7.41 | Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms asses... | 27788467 |
| NON-PROTEIN TARGET | EC50 | = | 29300.0 | nM | 4.53 | Cytotoxicity against human CRL-1855 cells assessed as cell viability after 48 hr... | 27788467 |
| NON-PROTEIN TARGET | EC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 27788467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27788467 | 10.1016/j.ejmech.2016.10.024 | Unchecked | 3 |
| 27788467 | 10.1016/j.ejmech.2016.10.024 | NON-PROTEIN TARGET | 3 |
| 27788467 | 10.1016/j.ejmech.2016.10.024 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine