Compound Detail
CHEMBL4746624
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Basic Information
| ChEMBL ID | CHEMBL4746624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGFMZQHJBNRGQE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
5.92
ALogP
5
HBA
1
HBD
59.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma haematobium CHEMBL4296598 | EC50 | 7.21 | 7.21 | 61.2 | 1 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 7.18 | 7.18 | 65.9 | 1 |
| Schistosoma japonicum CHEMBL612644 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 105.0 | ng.hr.mL-1 | Mus musculus |
| F | 7.84 | % | Mus musculus |
| T1/2 | 1.92 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 5.13 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma haematobium | EC50 | = | 61.2 | nM | 7.21 | Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 65.9 | nM | 7.18 | Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma japonicum | EC50 | = | 85.0 | nM | 7.07 | Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... | 34280206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34280206 | 10.1371/journal.pntd.0009490 | ADMET | 12 |
| 34280206 | 10.1371/journal.pntd.0009490 | No relevant target | 2 |
| 34280206 | 10.1371/journal.pntd.0009490 | Schistosoma mansoni | 2 |
| 34280206 | 10.1371/journal.pntd.0009490 | Schistosoma haematobium | 1 |
| 34280206 | 10.1371/journal.pntd.0009490 | Schistosoma japonicum | 1 |
| 34280206 | 10.1371/journal.pntd.0009490 | MRC5 | 1 |
| 34280206 | 10.1371/journal.pntd.0009490 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine