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Compound Detail

CHEMBL3128150

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CC1(C)OC(=O)C(C(N)=S)=C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128150
Phase Preclinical
Structure Type MOL
InChI Key NXULVAZHOUJIBI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.06
ALogP
3
HBA
1
HBD
52.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO2S
MW 247.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.34

Literature References

PubMed DOI Target Context # Activities
24534487 10.1016/j.bmcl.2014.01.072 Unchecked 3
24534487 10.1016/j.bmcl.2014.01.072 Cathepsin B 1
24534487 10.1016/j.bmcl.2014.01.072 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine