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Compound Detail

CHEMBL65523

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Oc1ccc(Cn2cc[nH]c2=S)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65523
Phase Preclinical
Structure Type MOL
InChI Key ZTDPIDKIFMWYDY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

285.2
MW (Da)
3.06
ALogP
3
HBA
2
HBD
41.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9BrN2OS
MW 285.17
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine beta-hydroxylase
CHEMBL2992
 IC50 4.92 4.92 12022.6 1
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 4.92 4.92 12022.6 2
Dopamine beta-hydroxylase
CHEMBL4702
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine beta-hydroxylase IC50 = 12022.64 nM 4.92 Inhibition of dopamine beta hydroxylase 7783140
Dopamine beta-hydroxylase IC50 = 12022.64 nM 4.92 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when admin... 2296023
Dopamine beta-hydroxylase IC50 = 12022.64 nM 4.92 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme 9435905
Dopamine beta-hydroxylase IC50 = 12000.0 nM 4.92 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