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Compound Detail

CHEMBL30534

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c1cc(-c2c[nH]cn2)c2ccsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30534
Phase Preclinical
Structure Type MOL
InChI Key QRRRICPYXPJYEH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
3.29
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.64
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 C11H8N2S
MW 200.27
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -1.47

Activity Summary

Ki 8 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 8.59 7.9133 2.6 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.56 6.56 277.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.46 6.46 343.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.18 6.18 663.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.18 6.18 663.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 2.6 nM 8.59 Binding affinity towards alpha-2D adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 2.6 nM 8.59 In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine 10753480
Alpha-2A adrenergic receptor Ki = 277.0 nM 6.56 Binding affinity towards Alpha-2A adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 277.0 nM 6.56 in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Adrenergic receptor alpha-1 Ki = 343.0 nM 6.46 Tested for Binding affinity towards alpha-1 adrenergic receptor 10715142
Adrenergic receptor alpha-1 Ki = 343.0 nM 6.46 in vitro alpha-1 adrenergic receptor binding assay from rats, using RX 821002 as... 10753480
Alpha-2B adrenergic receptor Ki = 663.0 nM 6.18 Binding affinity towards Alpha-2B adrenergic receptor 10715142
Alpha-2B adrenergic receptor Ki = 663.0 nM 6.18 in vitro alpha-2B 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 Adrenergic receptor alpha-1 1
10715142 10.1021/jm990569e Mus musculus 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