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Compound Detail

CHEMBL25467

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C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25467
Phase Preclinical
Structure Type MOL
InChI Key WKXSXFYQPCWZOS-UHFFFAOYSA-N

Known Names

SK&F-104856 SK-104856
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
2
Known Names

Molecular Properties

263.8
MW (Da)
4.19
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 C14H14ClNS
MW 263.79
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.85

Activity Summary

Ki 12 meas. best 8.8
Kd 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.8 8.7 1.6 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.47 8.47 3.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.7 7.66 19.9 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.68 7.68 21.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.62 7.62 24.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.6 7.4933 25.1 3
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 1.6 nM 8.8 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-1D adrenergic receptor Ki = 1.6 nM 8.8 In vitro binding affinity at human Alpha-1D adrenergic receptor. 12825930
Alpha-1D adrenergic receptor Ki = 3.162 nM 8.5 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-2B adrenergic receptor Ki = 3.4 nM 8.47 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-1B adrenergic receptor Ki = 19.95 nM 7.7 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-2C adrenergic receptor Ki = 21.0 nM 7.68 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-1B adrenergic receptor Ki = 23.0 nM 7.64 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-1B adrenergic receptor Ki = 23.0 nM 7.64 In vitro binding affinity at human Alpha-1B adrenergic receptor. 12825930
Alpha-2A adrenergic receptor Ki = 24.0 nM 7.62 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-1A adrenergic receptor Ki = 25.12 nM 7.6 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Adrenergic receptor alpha-1 Kd = 31.62 nM 7.5 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Alpha-1A adrenergic receptor Ki = 36.0 nM 7.44 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 36.0 nM 7.44 In vitro binding affinity at human Alpha-1A adrenergic receptor. 12825930

Literature References

PubMed DOI Target Context # Activities
16033273 10.1021/jm0408969 Unchecked 3
7562902 10.1021/jm00019a001 Alpha-2C adrenergic receptor 1
12825930 10.1021/jm0307741 Adrenergic receptor alpha-1 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Cavia porcellus 1
7562902 10.1021/jm00019a001 Canis familiaris 1
7562902 10.1021/jm00019a001 Oryctolagus cuniculus 1
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1D adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine