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Compound Detail

CHEMBL5570059

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O=C(O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2

Basic Information

ChEMBL ID CHEMBL5570059
Phase Preclinical
Structure Type MOL
InChI Key UWYJXOGYGBWAIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.31
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O2S
MW 405.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 5.43 5.43 3750.0 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