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Compound Detail

CHEMBL5571882

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COc1cc2nc(SCC(=O)O)nc(Nc3ccc(C4CC4)c4ccccc34)c2cc1OC

Basic Information

ChEMBL ID CHEMBL5571882
Phase Preclinical
Structure Type MOL
InChI Key WEXOZAVXQFNOMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.60
ALogP
7
HBA
2
HBD
93.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4S
MW 461.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 5.31 5.31 4860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
38482820 10.1021/acs.jmedchem.4c00136 Mus musculus 2
38482820 10.1021/acs.jmedchem.4c00136 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine