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Compound Detail

CHEMBL123448

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CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123448
Phase Preclinical
Structure Type MOL
InChI Key BAAUEDJUTZLMAN-UHFFFAOYSA-N

Known Names

SK&F-106686 SK-106686
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
2
Known Names

Molecular Properties

265.8
MW (Da)
4.11
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16ClNS
MW 265.81
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.18

Activity Summary

Ki 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.92 8.92 1.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.82 7.82 15.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.82 7.82 15.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.51 7.51 31.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.46 7.46 35.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 1.2 nM 8.92 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-1B adrenergic receptor Ki = 15.0 nM 7.82 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-2B adrenergic receptor Ki = 15.0 nM 7.82 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2A adrenergic receptor Ki = 31.0 nM 7.51 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-2C adrenergic receptor Ki = 35.0 nM 7.46 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-1A adrenergic receptor Ki = 58.0 nM 7.24 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902

Literature References

PubMed DOI Target Context # Activities
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