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Compound Detail

CHEMBL322492

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CS(=O)(=O)Nc1cccc2c1CCCCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322492
Phase Preclinical
Structure Type MOL
InChI Key ITBAOQCXPVCRHN-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.64
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.86
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 C15H19N3O2S
MW 305.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

Ki 6 meas. best 5.87
EC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 5.87 5.87 1349.0 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.6 5.6 2511.9 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.0 5.0 10000.0 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 4.72 4.72 19054.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1348.96 nM 5.87 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 1348.96 nM 5.87 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1D adrenergic receptor Ki = 2511.89 nM 5.6 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 2511.89 nM 5.6 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1B adrenergic receptor Ki = 10000.0 nM 5.0 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 10000.0 nM 5.0 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1A adrenergic receptor EC50 = 19054.61 nM 4.72 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -

Literature References

PubMed DOI Target Context # Activities
15163201 10.1021/jm030551a Alpha-1A adrenergic receptor 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
- 10.1007/s00044-004-0020-z Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine