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Compound Detail

CHEMBL4205009

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O=C(O)CCN1C(=O)/C(=C/c2cccc(Nc3ccccc3)c2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205009
Phase Preclinical
Structure Type MOL
InChI Key ZBZFUPFDQROTDD-VBKFSLOCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.11
ALogP
5
HBA
2
HBD
69.6
PSA (Ų)
0.58
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 C19H16N2O3S2
MW 384.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

Kd 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase
CHEMBL1075209
 Kd 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase Kd = 1200.0 nM 5.92 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 2
29459206 10.1016/j.bmcl.2018.02.027 Pseudomonas aeruginosa 2

Data from ChEMBL 36 via Core Engine