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Compound Detail

CHEMBL4215087

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COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215087
Phase Preclinical
Structure Type MOL
InChI Key RSQWSKQYBCADGN-XNTDXEJSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.41
ALogP
7
HBA
1
HBD
97.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO6S2
MW 417.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.48

Activity Summary

Kd 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase
CHEMBL1075209
 Kd 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase Kd = 7600.0 nM 5.12 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