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Compound Detail

CHEMBL4755803

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CC(C)c1cc(-c2cn3c(-c4c(F)cc(O)cc4F)c(C4CC4)nc3cn2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755803
Phase Preclinical
Structure Type MOL
InChI Key XPRZITWAQRBCAV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
6.19
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F3N3O
MW 423.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

EC50 2 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 8.35 8.32 4.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 4.48 nM 8.35 Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 5.19 nM 8.29 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 Schistosoma mansoni 2

Data from ChEMBL 36 via Core Engine