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Compound Detail

CHEMBL323402

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Nc1cccc2c1CCCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323402
Phase Preclinical
Structure Type MOL
InChI Key YBZJNASHMOQSEV-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

213.3
MW (Da)
2.46
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3
MW 213.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.20

Activity Summary

Ki 8 meas. best 7.31
EC50 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.31 7.31 49.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.14 7.14 72.4 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.9 6.9 125.9 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 6.86 6.86 138.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.72 6.72 190.6 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 6.56 6.56 275.4 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 6.28 6.28 524.8 2
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.01 6.01 977.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2B adrenergic receptor Ki = 48.98 nM 7.31 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-2A adrenergic receptor Ki = 72.44 nM 7.14 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-1A adrenergic receptor Ki = 125.89 nM 6.9 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1A adrenergic receptor Ki = 138.04 nM 6.86 In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone i... 15163201
Alpha-1D adrenergic receptor Ki = 190.55 nM 6.72 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 190.55 nM 6.72 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1A adrenergic receptor EC50 = 275.42 nM 6.56 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1B adrenergic receptor Ki = 524.81 nM 6.28 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 524.81 nM 6.28 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1B adrenergic receptor EC50 = 977.24 nM 6.01 Agonist 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 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