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Compound Detail

CHEMBL4205928

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CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205928
Phase Preclinical
Structure Type MOL
InChI Key VMWUFJNJWBGKCB-LCYFTJDESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.49
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO3S2
MW 335.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

Kd 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase
CHEMBL1075209
 Kd 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase Kd = 10000.0 nM 5.0 Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench... 29459206

Literature References

PubMed DOI Target Context # Activities
29459206 10.1016/j.bmcl.2018.02.027 Heme oxygenase 1

Data from ChEMBL 36 via Core Engine