Compound Detail
CHEMBL4749880
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4749880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUXYWAGWNZGFDK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
533.3
MW (Da)
6.89
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma haematobium CHEMBL4296598 | EC50 | 8.19 | 8.19 | 6.5 | 1 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 8.01 | 7.99 | 9.7 | 2 |
| Schistosoma japonicum CHEMBL612644 | EC50 | 6.89 | 6.89 | 129.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2380.0 | ng.hr.mL-1 | Mus musculus |
| F | 170.0 | % | Mus musculus |
| T1/2 | 23.4 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Vd | 6.39 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma haematobium | EC50 | = | 6.51 | nM | 8.19 | Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 9.73 | nM | 8.01 | Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 10.7 | nM | 7.97 | Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma japonicum | EC50 | = | 129.0 | nM | 6.89 | 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 | 14 |
| 34280206 | 10.1371/journal.pntd.0009490 | No relevant target | 4 |
| 34280206 | 10.1371/journal.pntd.0009490 | Schistosoma mansoni | 3 |
| 34280206 | 10.1371/journal.pntd.0009490 | Unchecked | 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 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine