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Compound Detail

CHEMBL4214218

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O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCc1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214218
Phase Preclinical
Structure Type MOL
InChI Key VCLGPNZQVXOTND-POHAHGRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.05
ALogP
8
HBA
3
HBD
115.2
PSA (Ų)
0.43
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 C13H11N5O3S2
MW 349.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.77

Activity Summary

Kd 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase
CHEMBL1075209
 Kd 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase Kd = 45000.0 nM 4.35 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