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Compound Detail

CHEMBL108804

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CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108804
Phase Preclinical
Structure Type MOL
InChI Key RMRXQQJMELOBDK-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
1.96
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.76
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 C14H17N3O3S
MW 307.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.06

Activity Summary

Ki 8 meas. best 7.44
EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 7.77 7.77 17.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.44 7.44 36.3 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.35 7.35 44.7 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.32 7.32 47.9 1
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.64 6.64 229.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.9 5.9 1258.9 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.6 5.6 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 16.98 nM 7.77 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1A adrenergic receptor Ki = 36.31 nM 7.44 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 36.31 nM 7.44 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-2A adrenergic receptor Ki = 44.67 nM 7.35 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-2B adrenergic receptor Ki = 47.86 nM 7.32 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1B adrenergic receptor EC50 = 229.09 nM 6.64 Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen -
Alpha-1D adrenergic receptor Ki = 1258.93 nM 5.9 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 1258.93 nM 5.9 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1B adrenergic receptor Ki = 2511.89 nM 5.6 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 2511.89 nM 5.6 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-1B adrenergic receptor 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-2A adrenergic receptor 2
15163201 10.1021/jm030551a Unchecked 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 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine