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Compound Detail

CHEMBL5434366

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COc1cc(C2=NN(c3ccccc3)C(c3sc(N(CCCl)CCCl)nc3Cl)C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434366
Phase Preclinical
Structure Type MOL
InChI Key AKEWSVYFXJHJKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

569.9
MW (Da)
6.46
ALogP
8
HBA
0
HBD
59.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27Cl3N4O3S
MW 569.94
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania panamensis
CHEMBL612882
 IC50 4.86 4.86 13930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania panamensis IC50 = 13930.0 nM 4.86 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