Compound Detail
CHEMBL4454106
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Basic Information
| ChEMBL ID | CHEMBL4454106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKYVTHPAACYCPO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
4.47
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.4 | 4.4 | 39740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.04 | - | Mus musculus |
| 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 |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 32.0 | nM | 7.5 | Antitrypanosomal activity against Trypanosoma brucei BF427 after 48 hrs by Alama... | 30655955 |
| Trypanosoma cruzi | EC50 | = | 81.0 | nM | 7.09 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 30655955 |
| Unchecked | EC50 | = | 39740.0 | nM | 4.4 | Cytotoxicity against human CRL8155 cells after 48 hrs by alamar blue assay | 30655955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Unchecked | 3 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | ADMET | 3 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | No relevant target | 3 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Trypanosoma cruzi | 1 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | Trypanosoma brucei | 1 |
| 30655955 | 10.1021/acsmedchemlett.8b00498 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine