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Compound Detail

CHEMBL30739

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Cc1sc(C)c2c1CCCC2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30739
Phase Preclinical
Structure Type MOL
InChI Key AOQYWVCOSJELMS-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.56
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.80
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 C13H16N2S
MW 232.35
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.03

Activity Summary

Ki 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 8.54 8.0833 2.9 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.32 7.32 48.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.17 7.17 68.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.85 6.85 141.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.85 6.85 141.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.69 6.69 205.0 1
Alpha-2C adrenergic receptor
CHEMBL314
 Ki 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 2.9 nM 8.54 Binding affinity towards alpha-2D adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 2.9 nM 8.54 In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine 10753480
Adrenergic receptor alpha-1 Ki = 48.0 nM 7.32 Tested for Binding affinity towards alpha-1 adrenergic receptor 10715142
Adrenergic receptor alpha-1 Ki = 48.0 nM 7.32 in vitro alpha-1 adrenergic receptor binding assay from rats, using RX 821002 as... 10753480
Alpha-2A adrenergic receptor Ki = 68.0 nM 7.17 Binding affinity towards Alpha-2A adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 68.0 nM 7.17 in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Alpha-2B adrenergic receptor Ki = 141.0 nM 6.85 Binding affinity towards Alpha-2B adrenergic receptor 10715142
Alpha-2B adrenergic receptor Ki = 141.0 nM 6.85 in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Alpha-2C adrenergic receptor Ki = 205.0 nM 6.69 Binding affinity towards alpha-2C adrenergic receptor 10715142
Alpha-2C adrenergic receptor Ki = 205.0 nM 6.69 in vitro alpha-2C adrenergic receptor binding assay from rats, using RX 821002 a... 10753480

Literature References

PubMed DOI Target Context # Activities
10715142 10.1021/jm990569e Alpha-2A adrenergic receptor 2
10753480 10.1021/jm000128r Alpha-2A adrenergic receptor 2
10715142 10.1021/jm990569e Alpha-2B adrenergic receptor 1
10715142 10.1021/jm990569e Alpha-2C adrenergic receptor 1
10715142 10.1021/jm990569e Adrenergic receptor alpha-1 1
10715142 10.1021/jm990569e Mus musculus 1
10715142 10.1021/jm990569e Rattus norvegicus 1
10715142 10.1021/jm990569e Unchecked 1
10753480 10.1021/jm000128r Alpha-2B adrenergic receptor 1
10753480 10.1021/jm000128r Alpha-2C adrenergic receptor 1
10753480 10.1021/jm000128r Adrenergic receptor alpha-1 1
10753480 10.1021/jm000128r Mus musculus 1
10753480 10.1021/jm000128r Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine