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Compound Detail

CHEMBL123138

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CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123138
Phase Preclinical
Structure Type MOL
InChI Key NYGANYRUZQPPGP-UHFFFAOYSA-N

Known Names

SK&F-105854 SK-105854
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
2
Known Names

Molecular Properties

300.6
MW (Da)
3.84
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11BrClNO
MW 300.58
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.43

Activity Summary

Ki 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.85 7.85 14.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.55 7.55 28.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.27 7.27 54.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.14 7.14 72.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.11 6.11 783.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.48 5.48 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2B adrenergic receptor Ki = 14.0 nM 7.85 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2C adrenergic receptor Ki = 28.0 nM 7.55 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-2A adrenergic receptor Ki = 54.0 nM 7.27 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-1D adrenergic receptor Ki = 72.0 nM 7.14 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-1B adrenergic receptor Ki = 783.0 nM 6.11 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 3300.0 nM 5.48 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 3300.0 nM 5.48 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832

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
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine