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Compound Detail

CHEMBL5173052

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O=[N+]([O-])c1ccc2nc(Nc3ccc(Br)cc3)c(Nc3ccc(Br)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173052
Phase Preclinical
Structure Type MOL
InChI Key DHAUSORYMSJREF-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.2
MW (Da)
6.55
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Br2N5O2
MW 515.17
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

EC50 3 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 6.91 6.4033 122.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 122.0 nM 6.91 Antischistosomal activity against adult stage of Schistosoma mansoni assessed as... 34536671
Schistosoma mansoni EC50 = 650.0 nM 6.19 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Schistosoma mansoni EC50 = 780.0 nM 6.11 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671

Literature References

PubMed DOI Target Context # Activities
34536671 10.1016/j.ejmech.2021.113823 Schistosoma mansoni 3
34536671 10.1016/j.ejmech.2021.113823 HepG2 2
34536671 10.1016/j.ejmech.2021.113823 ADMET 2

Data from ChEMBL 36 via Core Engine