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Compound Detail

CHEMBL4850244

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COc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850244
Phase Preclinical
Structure Type MOL
InChI Key OWHDETKHTAYSHV-ZDUSSCGKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.58
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 5.1 4.94 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 7900.0 nM 5.1 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649
Schistosoma mansoni IC50 = 16700.0 nM 4.78 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649

Literature References

PubMed DOI Target Context # Activities
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
33479649 10.1039/D0MD00062K Schistosoma haematobium 1

Data from ChEMBL 36 via Core Engine