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Compound Detail

CHEMBL5183012

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Cc1ccc(Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183012
Phase Preclinical
Structure Type MOL
InChI Key VXXCFRJKZMZHPO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.3
MW (Da)
7.04
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl2N4
MW 409.32
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.09

Activity Summary

EC50 2 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 5.61 5.575 2450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 2450.0 nM 5.61 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Schistosoma mansoni EC50 = 2880.0 nM 5.54 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 2

Data from ChEMBL 36 via Core Engine