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Compound Detail

CHEMBL5271398

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O=C(O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12

Basic Information

ChEMBL ID CHEMBL5271398
Phase Preclinical
Structure Type MOL
InChI Key ADXQZVIZNFHNKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.65
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O3S2
MW 408.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 5.49 5.49 3270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
36219903 10.1016/j.ejmech.2022.114816 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine