Compound Detail
CHEMBL4759569
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Fc1c(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)ccc2[nH]ncc12
Basic Information
| ChEMBL ID | CHEMBL4759569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKHFTGKXRUDUOR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.3
MW (Da)
6.75
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma haematobium CHEMBL4296598 | EC50 | 8.03 | 8.03 | 9.3 | 1 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 7.82 | 7.75 | 15.3 | 2 |
| Schistosoma japonicum CHEMBL612644 | EC50 | 7.02 | 7.02 | 95.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6220.0 | ng.hr.mL-1 | Mus musculus |
| F | 101.0 | % | Mus musculus |
| T1/2 | 37.1 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Vd | 4.04 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma haematobium | EC50 | = | 9.3 | nM | 8.03 | Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 15.3 | nM | 7.82 | Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 21.0 | nM | 7.68 | Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma japonicum | EC50 | = | 95.2 | nM | 7.02 | 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