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Compound Detail

CHEMBL111496

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

Basic Information

ChEMBL ID CHEMBL111496
Phase Preclinical
Structure Type MOL
InChI Key DWUSTUPZNLOYSI-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.64
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 C15H19N3O2S
MW 305.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.84

Activity Summary

Ki 8 meas. best 7.33
EC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.33 7.175 46.8 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.88 6.88 131.8 1
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 6.2 6.2 631.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.97 5.875 1071.5 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.88 5.52 1318.3 2
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 5.77 5.77 1698.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 46.77 nM 7.33 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 95.5 nM 7.02 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-2A adrenergic receptor Ki = 131.83 nM 6.88 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-1A adrenergic receptor EC50 = 630.96 nM 6.2 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1D adrenergic receptor Ki = 1071.52 nM 5.97 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1B adrenergic receptor Ki = 1318.26 nM 5.88 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1D adrenergic receptor Ki = 1659.59 nM 5.78 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-2B adrenergic receptor Ki = 1698.24 nM 5.77 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1B adrenergic receptor Ki = 6918.31 nM 5.16 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 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine