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Compound Detail

CHEMBL111734

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CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111734
Phase Preclinical
Structure Type MOL
InChI Key HZHOPJIZCQDHMZ-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
2.07
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O2S
MW 279.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.35

Activity Summary

Ki 6 meas. best 6.89
Kd 2 meas. best 5.23
EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.89 6.89 128.8 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.0 6.0 1000.0 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 5.6 5.6 2511.9 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 5.23 5.23 5888.4 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.09 5.09 8128.3 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 4.82 4.82 15135.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 128.82 nM 6.89 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 128.82 nM 6.89 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1D adrenergic receptor Ki = 1000.0 nM 6.0 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 1000.0 nM 6.0 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1A adrenergic receptor EC50 = 2511.89 nM 5.6 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1D adrenergic receptor Kd = 5888.44 nM 5.23 Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta a... -
Alpha-1B adrenergic receptor Ki = 8128.31 nM 5.09 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 8128.31 nM 5.09 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1B adrenergic receptor Kd = 15135.61 nM 4.82 Antagonist 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 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 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
- 10.1007/s00044-004-0020-z Canis familiaris 1

Data from ChEMBL 36 via Core Engine