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Compound Detail

CHEMBL278068

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Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278068
Phase Preclinical
Structure Type MOL
InChI Key WPMVQUHUCQAOBU-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
2.87
ALogP
2
HBA
1
HBD
20.7
PSA (Ų)
0.78
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 C10H8F2N2S
MW 226.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 6.68
Ki 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine beta-hydroxylase
CHEMBL4702
 Ki 7.39 7.39 41.0 1
ADMET
CHEMBL612558
 Ki 7.22 7.22 60.0 1
Dopamine beta-hydroxylase
CHEMBL4702
 IC50 6.68 6.1733 210.0 3
Dopamine beta-hydroxylase
CHEMBL2992
 IC50 5.92 5.92 1200.0 2
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 5.92 5.92 1202.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine beta-hydroxylase Ki = 41.0 nM 7.39 Binding affinity towards Dopamine beta hydroxylase using tyramine substrate at p... 3712378
ADMET Ki = 60.0 nM 7.22 DBH (dopamine beta-hydroxylase) activity expressed as Ki value determined by deg... 2362264
Dopamine beta-hydroxylase IC50 = 210.0 nM 6.68 Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH) 2362264
Dopamine beta-hydroxylase IC50 = 1202.26 nM 5.92 Inhibition of dopamine beta hydroxylase 7783140
Dopamine beta-hydroxylase IC50 = 1202.26 nM 5.92 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when admin... 2296023
Dopamine beta-hydroxylase IC50 = 1200.0 nM 5.92 Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Valu... 3612682
Dopamine beta-hydroxylase IC50 = 1200.0 nM 5.92 Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH... 2299645
Dopamine beta-hydroxylase IC50 = 1202.26 nM 5.92 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme 9435905
Dopamine beta-hydroxylase IC50 = 1200.0 nM 5.92 Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range i... 3820219

Literature References

PubMed DOI Target Context # Activities
3712378 10.1021/jm00156a002 Rattus norvegicus 9
3712378 10.1021/jm00156a002 Unchecked 4
3820219 10.1021/jm00386a008 Dopamine beta-hydroxylase 4
3820219 10.1021/jm00386a008 Rattus norvegicus 4
2296023 10.1021/jm00163a045 Dopamine beta-hydroxylase 2
3612682 10.1021/jm00391a008 Rattus norvegicus 2
7783140 10.1021/jm00012a008 Dopamine beta-hydroxylase 1
2362264 10.1021/jm00169a006 ADMET 1
2362264 10.1021/jm00169a006 Dopamine beta-hydroxylase 1
3712378 10.1021/jm00156a002 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

Data from ChEMBL 36 via Core Engine