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Compound Detail

CHEMBL30955

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C1=C(c2c[nH]cn2)c2sccc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30955
Phase Preclinical
Structure Type MOL
InChI Key VXOQWXOKZCWYOS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
2.85
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.76
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 C11H10N2S
MW 202.28
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.30

Activity Summary

Ki 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 8.52 7.8967 3.0 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.65 6.65 224.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.4 6.4 399.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.03 6.03 940.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.03 6.03 940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 3.0 nM 8.52 Binding affinity towards alpha-2D adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 3.0 nM 8.52 In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine 10753480
Alpha-2A adrenergic receptor Ki = 224.0 nM 6.65 Binding affinity towards Alpha-2A adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 224.0 nM 6.65 in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Adrenergic receptor alpha-1 Ki = 399.0 nM 6.4 Tested for Binding affinity towards alpha-1 adrenergic receptor 10715142
Adrenergic receptor alpha-1 Ki = 399.0 nM 6.4 in vitro alpha-1 adrenergic receptor binding assay from rats, using RX 821002 as... 10753480
Alpha-2B adrenergic receptor Ki = 940.0 nM 6.03 Tested for Binding affinity towards alpha-2B adrenergic receptor 10715142
Alpha-2B adrenergic receptor Ki = 940.0 nM 6.03 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