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Compound Detail

CHEMBL111554

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CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111554
Phase Preclinical
Structure Type MOL
InChI Key FTWWLMPVXHMPNP-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
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
3
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 -0.61

Activity Summary

Ki 8 meas. best 6.98
EC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.98 6.98 104.7 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.71 6.71 195.0 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 6.35 6.35 446.7 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.17 6.17 676.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.8 5.8 1584.9 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.33 5.33 4677.4 2
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 5.29 5.29 5128.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 104.71 nM 6.98 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-1A adrenergic receptor Ki = 194.98 nM 6.71 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 194.98 nM 6.71 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1A adrenergic receptor EC50 = 446.68 nM 6.35 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-2B adrenergic receptor Ki = 676.08 nM 6.17 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1D adrenergic receptor Ki = 1584.89 nM 5.8 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 1584.89 nM 5.8 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1B adrenergic receptor Ki = 4677.35 nM 5.33 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 4677.35 nM 5.33 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1B adrenergic receptor EC50 = 5128.61 nM 5.29 Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen -

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-1B 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 Unchecked 2
- 10.1007/s00044-004-0020-z Alpha-1D 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

Data from ChEMBL 36 via Core Engine