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Compound Detail

CHEMBL164747

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Oc1ccc(Cn2cc[nH]c2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164747
Phase Preclinical
Structure Type MOL
InChI Key WVWZHFJGVDNBDA-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.30
ALogP
3
HBA
2
HBD
41.0
PSA (Ų)
0.74
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 C10H10N2OS
MW 206.27
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 5.59
Ki 3 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine beta-hydroxylase
CHEMBL4702
 Ki 7.26 6.9933 54.9 3
Dopamine beta-hydroxylase
CHEMBL2992
 IC50 5.59 5.585 2570.4 2
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 5.59 5.59 2570.4 2
Dopamine beta-hydroxylase
CHEMBL4702
 IC50 5.58 5.58 2600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine beta-hydroxylase Ki = 55.0 nM 7.26 Binding affinity towards Dopamine beta hydroxylase using tyramine substrate at p... 3712378
Dopamine beta-hydroxylase Ki = 54.9 nM 7.26 Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5 3783606
Dopamine beta-hydroxylase Ki = 344.0 nM 6.46 Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 6.6 3783606
Dopamine beta-hydroxylase IC50 = 2570.4 nM 5.59 Inhibition of dopamine beta hydroxylase 7783140
Dopamine beta-hydroxylase IC50 = 2570.4 nM 5.59 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when admin... 2296023
Dopamine beta-hydroxylase IC50 = 2570.4 nM 5.59 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme 9435905
Dopamine beta-hydroxylase IC50 = 2600.0 nM 5.58 Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Valu... 3612682
Dopamine beta-hydroxylase IC50 = 2600.0 nM 5.58 Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH... 2299645
Dopamine beta-hydroxylase IC50 = 2600.0 nM 5.58 Inhibition of Dopamine beta hydroxylase. 3783606
Dopamine beta-hydroxylase IC50 = 2600.0 nM 5.58 Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range i... 3820219

Literature References

PubMed DOI Target Context # Activities
3820219 10.1021/jm00386a008 Dopamine beta-hydroxylase 4
3783606 10.1021/jm00162a008 Dopamine beta-hydroxylase 3
3820219 10.1021/jm00386a008 Rattus norvegicus 3
3612682 10.1021/jm00391a008 Rattus norvegicus 2
7783140 10.1021/jm00012a008 Dopamine beta-hydroxylase 1
3712378 10.1021/jm00156a002 Dopamine beta-hydroxylase 1
3712378 10.1021/jm00156a002 Unchecked 1
3712378 10.1021/jm00156a002 Rattus norvegicus 1
2296023 10.1021/jm00163a045 Dopamine beta-hydroxylase 1
3612682 10.1021/jm00391a008 Dopamine beta-hydroxylase 1
2299645 10.1021/jm00164a051 Dopamine beta-hydroxylase 1
9435905 10.1021/jm970488n Dopamine beta-hydroxylase 1
3820219 10.1021/jm00386a008 No relevant target 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine