Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4799333

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
Cc1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799333
Phase Preclinical
Structure Type MOL
InChI Key HKSWZKUQSHICHE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.3
MW (Da)
5.51
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11F6N3O
MW 423.32
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

EC50 3 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma haematobium
CHEMBL4296598
 EC50 7.38 7.38 41.5 1
Schistosoma mansoni
CHEMBL612893
 EC50 6.93 6.92 118.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 844.0 ng.hr.mL-1 Mus musculus
F 88.5 % Mus musculus
T1/2 3.6 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 2.91 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma haematobium EC50 = 41.5 nM 7.38 Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 118.0 nM 6.93 Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 124.0 nM 6.91 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 13
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 HepG2 1

Data from ChEMBL 36 via Core Engine