Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL111771

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111771
Phase Preclinical
Structure Type MOL
InChI Key PIXGULLHGNRWSP-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
2.25
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O2S
MW 291.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

Ki 8 meas. best 7.65
EC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.65 7.65 22.4 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 7.18 7.18 66.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.01 7.01 97.7 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.73 6.73 186.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.01 6.01 977.2 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.7 5.7 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 22.39 nM 7.65 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 22.39 nM 7.65 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1A adrenergic receptor EC50 = 66.07 nM 7.18 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-2A adrenergic receptor Ki = 97.72 nM 7.01 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-2B adrenergic receptor Ki = 186.21 nM 6.73 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1D adrenergic receptor Ki = 977.24 nM 6.01 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 977.24 nM 6.01 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1B adrenergic receptor Ki = 1995.26 nM 5.7 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 1995.26 nM 5.7 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -

Literature References

PubMed DOI Target Context # Activities
15163201 10.1021/jm030551a Alpha-1A adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-2A adrenergic receptor 3
15163201 10.1021/jm030551a Unchecked 3
15163201 10.1021/jm030551a Canis familiaris 3
- 10.1007/s00044-004-0020-z Alpha-1A adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1B adrenergic receptor 2
- 10.1007/s00044-004-0020-z Alpha-1B adrenergic receptor 2
15163201 10.1021/jm030551a Alpha-1D adrenergic receptor 1
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1B 1
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1D 1
15163201 10.1021/jm030551a Alpha-2B adrenergic receptor 1
- 10.1007/s00044-004-0020-z Canis familiaris 1
- 10.1007/s00044-004-0020-z Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine