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Compound Detail

CHEMBL341550

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COc1ccc(-c2scc3[nH]c([S+]([O-])Cc4ncc(C)c(OC)c4C)nc23)cc1

Basic Information

ChEMBL ID CHEMBL341550
Phase Preclinical
Structure Type MOL
InChI Key FKGWLMFXZDTKAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.63
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3S2
MW 427.55
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 3000.0 nM 5.52 In vitro inhibition of 14C amino-pyrine uptake was determined in isolated rabbit... 1310742

Literature References

PubMed DOI Target Context # Activities
1310742 10.1021/jm00081a004 Oryctolagus cuniculus 1
1310742 10.1021/jm00081a004 Potassium-transporting ATPase 1
1310742 10.1021/jm00081a004 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine