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Compound Detail

CHEMBL5409781

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ClCCN(CCCl)c1nc(Cl)c(C2CC(c3ccc(Br)cc3)=NN2c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409781
Phase Preclinical
Structure Type MOL
InChI Key IQSJWOQCWDUVGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.8
MW (Da)
7.20
ALogP
5
HBA
0
HBD
31.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrCl3N4S
MW 558.76
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania panamensis
CHEMBL612882
 IC50 4.96 4.96 10920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania panamensis IC50 = 10920.0 nM 4.96 Antileishmanial activity against Leishmania panamensis MHOM/CO/87/UA140-EpiR-GFP... 36493616

Literature References

PubMed DOI Target Context # Activities
36493616 10.1016/j.ejmech.2022.115002 Leishmania panamensis 1
36493616 10.1016/j.ejmech.2022.115002 ADMET 1

Data from ChEMBL 36 via Core Engine