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Compound Detail

CHEMBL4784780

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CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784780
Phase Preclinical
Structure Type MOL
InChI Key CZAUPTNFNPERHY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.33
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F6N3O
MW 451.37
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

EC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma haematobium
CHEMBL4296598
 EC50 7.75 7.75 17.9 1
Schistosoma mansoni
CHEMBL612893
 EC50 7.57 7.57 26.9 1
Schistosoma japonicum
CHEMBL612644
 EC50 7.13 7.13 73.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 466.0 ng.hr.mL-1 Mus musculus
F 49.8 % Mus musculus
T1/2 6.98 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 7.08 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma haematobium EC50 = 17.9 nM 7.75 Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 26.9 nM 7.57 Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... 34280206
Schistosoma japonicum EC50 = 73.5 nM 7.13 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 16
34280206 10.1371/journal.pntd.0009490 Schistosoma mansoni 3
34280206 10.1371/journal.pntd.0009490 No relevant target 2
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