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Compound Detail

CHEMBL111584

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Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111584
Phase Preclinical
Structure Type MOL
InChI Key LYWFNHZAKZKEFI-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.26
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.95
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 -0.77

Activity Summary

Ki 6 meas. best 6.56
EC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.56 6.56 275.4 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.98 5.835 1047.1 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.98 5.71 1047.1 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 5.26 5.26 5495.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 275.42 nM 6.56 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 275.42 nM 6.56 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1D adrenergic receptor Ki = 1047.13 nM 5.98 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1B adrenergic receptor Ki = 1047.13 nM 5.98 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1B adrenergic receptor Ki = 2041.74 nM 5.69 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1D adrenergic receptor Ki = 3630.78 nM 5.44 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1A adrenergic receptor EC50 = 5495.41 nM 5.26 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
15163201 10.1021/jm030551a Canis familiaris 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