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Compound Detail

CHEMBL3771028

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O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771028
Phase Preclinical
Structure Type MOL
InChI Key HVBJUESPQQEYLW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.2
MW (Da)
5.49
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2F3N3O2
MW 434.25
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma japonicum
CHEMBL612644
 IC50 5.08 5.05 8400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma japonicum IC50 = 8400.0 nM 5.08 Antischistosomal activity against adult stage of Schistosoma japonicum after 72 ... 26856921
Schistosoma japonicum IC50 = 9600.0 nM 5.02 Antischistosomal activity against juvenile stage of Schistosoma japonicum after ... 26856921

Literature References

PubMed DOI Target Context # Activities
26856921 10.1016/j.bmcl.2016.01.075 Schistosoma japonicum 4

Data from ChEMBL 36 via Core Engine