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Compound Detail

CHEMBL109783

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CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109783
Phase Preclinical
Structure Type MOL
InChI Key OQFCXJDXHCDLHX-UHFFFAOYSA-N
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.19
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.73
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 C14H19N3O3S
MW 309.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

Ki 12 meas. best 8.05
EC50 7 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 EC50 8.24 8.24 5.8 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.05 7.9633 8.9 3
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.03 7.845 9.3 2
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 7.52 7.52 30.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.48 7.48 33.1 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.61 6.61 245.5 1
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.5 6.5 316.2 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.87 5.84 1349.0 3
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.68 5.5833 2089.3 3
Alpha-1D adrenergic receptor
CHEMBL326
 EC50 5.59 5.585 2570.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 5.754 nM 8.24 In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferen... 8831777
Alpha-1A adrenergic receptor Ki = 8.913 nM 8.05 Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands 8831777
Alpha-1A adrenergic receptor EC50 = 9.3 nM 8.03 Effective concentration in vitro against rabbit urethra Alpha-1 adrenergic recep... 12238918
Alpha-1A adrenergic receptor Ki = 12.0 nM 7.92 Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; val... 12238918
Alpha-1A adrenergic receptor Ki = 12.02 nM 7.92 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor EC50 = 21.88 nM 7.66 In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate 8831777
Alpha-1A adrenergic receptor Ki = 30.2 nM 7.52 Binding affinity towards bovine clonal Alpha-1A adrenergic receptor 8831777
Alpha-2A adrenergic receptor Ki = 33.11 nM 7.48 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-2B adrenergic receptor Ki = 245.47 nM 6.61 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1B adrenergic receptor EC50 = 320.0 nM 6.5 Effective concentration in vitro against rat spleen Alpha-1B adrenergic receptor... 12238918
Alpha-1B adrenergic receptor EC50 = 316.23 nM 6.5 In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen 8831777
Alpha-1D adrenergic receptor Ki = 1348.96 nM 5.87 Binding affinity towards rat clonal Alpha-1D adrenergic receptor 8831777
Alpha-1D adrenergic receptor Ki = 1479.11 nM 5.83 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 1500.0 nM 5.82 Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges f... 12238918
Alpha-1B adrenergic receptor Ki = 2089.3 nM 5.68 Binding affinity towards hamster clonal Alpha-1B adrenergic receptor 8831777
Alpha-1D adrenergic receptor EC50 = 2570.4 nM 5.59 In vitro agonist potency towards Alpha-1D adrenergic receptor in rat aorta 8831777
Alpha-1D adrenergic receptor EC50 = 2600.0 nM 5.58 Effective concentration in vitro against rat aorta Alpha-1D adrenergic receptor;... 12238918
Alpha-1B adrenergic receptor Ki = 2900.0 nM 5.54 Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value rang... 12238918
Alpha-1B adrenergic receptor Ki = 2951.21 nM 5.53 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201

Literature References

PubMed DOI Target Context # Activities
8831777 10.1021/jm960354u Alpha-1A adrenergic receptor 6
15163201 10.1021/jm030551a Unchecked 4
8831777 10.1021/jm960354u Alpha-1B adrenergic receptor 3
15163201 10.1021/jm030551a Canis familiaris 3
15163201 10.1021/jm030551a Alpha-1D adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1B adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1A adrenergic receptor 3
8831777 10.1021/jm960354u Alpha-1D adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
12238918 10.1021/jm025550h Alpha-1A adrenergic receptor 2
12238918 10.1021/jm025550h Alpha-1B adrenergic receptor 2
12238918 10.1021/jm025550h Alpha-1D adrenergic receptor 2
12238918 10.1021/jm025550h Adrenergic receptors; alpha-1 A & B 2
12238918 10.1021/jm025550h Alpha adrenergic receptor (1a and 1d) 2
12238918 10.1021/jm025550h Canis familiaris 2
12238918 10.1021/jm025550h Rattus norvegicus 2
8831777 10.1021/jm960354u Alpha adrenergic receptor (1a and 1d) 1
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1B 1
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1D 1

Data from ChEMBL 36 via Core Engine