Compound Detail
CHEMBL4789183
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COc1cc(-c2c(C(C)C)nc3cnc(-c4cccc(C(F)(F)F)c4)cn23)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL4789183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIPLIUOYVYFXKM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
6.09
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma haematobium CHEMBL4296598 | EC50 | 6.83 | 6.83 | 149.0 | 1 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 6.37 | 6.325 | 428.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 490.0 | ng.hr.mL-1 | Mus musculus |
| F | 84.8 | % | Mus musculus |
| T1/2 | 7.44 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 6.81 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma haematobium | EC50 | = | 149.0 | nM | 6.83 | Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 428.0 | nM | 6.37 | Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... | 34280206 |
| Schistosoma mansoni | EC50 | = | 527.0 | nM | 6.28 | Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... | 34280206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34280206 | 10.1371/journal.pntd.0009490 | ADMET | 11 |
| 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 |
Data from ChEMBL 36 via Core Engine