Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL293230

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293230
Phase Preclinical
Structure Type MOL
InChI Key ILYOLSHEQDWRAP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
2.50
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9N3O2S
MW 235.27
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine beta-hydroxylase
CHEMBL2992
 IC50 4.28 4.28 52480.8 1
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 4.28 4.28 52480.8 2
Dopamine beta-hydroxylase
CHEMBL4702
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine beta-hydroxylase IC50 = 52480.75 nM 4.28 Inhibition of dopamine beta hydroxylase 7783140
Dopamine beta-hydroxylase IC50 = 52480.75 nM 4.28 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when admin... 2296023
Dopamine beta-hydroxylase IC50 = 52480.75 nM 4.28 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme 9435905
Dopamine beta-hydroxylase IC50 = 53000.0 nM 4.28 Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range i... 3820219

Literature References

PubMed DOI Target Context # Activities
7783140 10.1021/jm00012a008 Dopamine beta-hydroxylase 1
2296023 10.1021/jm00163a045 Dopamine beta-hydroxylase 1
9435905 10.1021/jm970488n Dopamine beta-hydroxylase 1
3820219 10.1021/jm00386a008 Dopamine beta-hydroxylase 1

Data from ChEMBL 36 via Core Engine