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Compound Detail

CHEMBL114166

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CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114166
Phase Preclinical
Structure Type MOL
InChI Key MBYSTKNEMJZSIK-UHFFFAOYSA-N

Known Names

SK&F-104078 SK-104078
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
2
Known Names

Molecular Properties

279.8
MW (Da)
3.72
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.78
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 C16H22ClNO
MW 279.81
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.10

Activity Summary

Ki 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.48 7.48 33.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.48 7.48 33.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.19 7.19 64.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.06 7.06 87.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.94 6.94 114.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.85 6.85 142.0 2
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 6.5 6.5 313.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 33.0 nM 7.48 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1D adrenergic receptor Ki = 33.0 nM 7.48 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-2C adrenergic receptor Ki = 64.0 nM 7.19 Binding affinity against Alpha-2C adrenergic receptor from human clones. 7658428
Alpha-2C adrenergic receptor Ki = 64.0 nM 7.19 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-1B adrenergic receptor Ki = 87.0 nM 7.06 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-2A adrenergic receptor Ki = 114.0 nM 6.94 Binding affinity against Alpha-2A adrenergic receptor, from human clones. 7658428
Alpha-2A adrenergic receptor Ki = 114.0 nM 6.94 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-2B adrenergic receptor Ki = 142.0 nM 6.85 Binding affinity against Alpha-2B adrenergic receptor from human clones. 7658428
Alpha-2B adrenergic receptor Ki = 142.0 nM 6.85 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2A adrenergic receptor Ki = 313.0 nM 6.5 The compound was tested for binding affinity against alpha-2D adrenergic recepto... 7658428

Literature References

PubMed DOI Target Context # Activities
7658428 10.1021/jm00018a001 Alpha-2A adrenergic receptor 2
7658428 10.1021/jm00018a001 Alpha-2B adrenergic receptor 1
7658428 10.1021/jm00018a001 Alpha-2C adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1D adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2C adrenergic receptor 1
7562902 10.1021/jm00019a001 Oryctolagus cuniculus 1
7562902 10.1021/jm00019a001 Canis familiaris 1
7562902 10.1021/jm00019a001 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine