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Compound Detail

CHEMBL4781298

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CCc1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781298
Phase Preclinical
Structure Type MOL
InChI Key UHCSSCWMGOLRAD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
5.49
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.46
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 C21H15F4N3O
MW 401.36
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

EC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 7.07 7.07 85.9 1
Schistosoma haematobium
CHEMBL4296598
 EC50 6.82 6.82 151.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 144.0 ng.hr.mL-1 Mus musculus
F 7.35 % Mus musculus
T1/2 0.56 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 2.17 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 85.9 nM 7.07 Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... 34280206
Schistosoma haematobium EC50 = 151.0 nM 6.82 Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... 34280206

Literature References

PubMed DOI Target Context # Activities
34280206 10.1371/journal.pntd.0009490 ADMET 10
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 MRC5 1
34280206 10.1371/journal.pntd.0009490 HepG2 1

Data from ChEMBL 36 via Core Engine