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Compound Detail

CHEMBL3359190

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COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359190
Phase Preclinical
Structure Type MOL
InChI Key GWJHLCUFDITKLY-QMMMGPOBSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

403.2
MW (Da)
1.38
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15BrN2O5S
MW 403.25
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.80

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine