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Compound Detail

CHEMBL4207894

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COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)ccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207894
Phase Preclinical
Structure Type MOL
InChI Key UEWHXICECAOPNW-OQLLNIDSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.99
ALogP
8
HBA
2
HBD
123.1
PSA (Ų)
0.31
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 C19H16N2O6S2
MW 432.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

Kd 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase
CHEMBL1075209
 Kd 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase Kd = 6500.0 nM 5.19 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