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

CHEMBL4758070

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
CC(C)c1cc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758070
Phase Preclinical
Structure Type MOL
InChI Key WDXWJQHSWIRCAG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
6.36
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.32
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 C23H16F5N5
MW 457.41
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.32

Activity Summary

EC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 8.64 8.64 2.3 1
Schistosoma japonicum
CHEMBL612644
 EC50 7.61 7.61 24.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 268.0 ng.hr.mL-1 Mus musculus
F 57.1 % Mus musculus
T1/2 4.53 hr Mus musculus
Tmax 0.417 hr Mus musculus
Vd 5.64 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 2.28 nM 8.64 Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... 34280206
Schistosoma japonicum EC50 = 24.8 nM 7.61 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 12
34280206 10.1371/journal.pntd.0009490 Schistosoma mansoni 3
34280206 10.1371/journal.pntd.0009490 Unchecked 2
34280206 10.1371/journal.pntd.0009490 No relevant target 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