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Compound Detail

CHEMBL284213

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c1nc(C2CCCc3sccc32)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284213
Phase Preclinical
Structure Type MOL
InChI Key BFSPTAYUYXLBEU-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
2.94
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 C11H12N2S
MW 204.30
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.10

Activity Summary

Ki 10 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 9.25 8.69 0.6 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.57 7.57 27.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.0 7.0 99.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.0 7.0 99.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.96 6.96 110.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.76 6.76 172.0 1
Alpha-2C adrenergic receptor
CHEMBL314
 Ki 6.76 6.76 172.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 0.56 nM 9.25 Binding affinity towards alpha-2D adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 0.56 nM 9.25 In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine 10753480
Alpha-2A adrenergic receptor Ki = 27.0 nM 7.57 Binding affinity towards Alpha-2A adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 27.0 nM 7.57 in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Alpha-2B adrenergic receptor Ki = 99.0 nM 7.0 Binding affinity towards Alpha-2B adrenergic receptor 10715142
Alpha-2B adrenergic receptor Ki = 99.0 nM 7.0 in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Adrenergic receptor alpha-1 Ki = 110.0 nM 6.96 Tested for Binding affinity towards alpha-1 adrenergic receptor 10715142
Adrenergic receptor alpha-1 Ki = 110.0 nM 6.96 in vitro alpha-1 adrenergic receptor binding assay from rats, using RX 821002 as... 10753480
Alpha-2C adrenergic receptor Ki = 172.0 nM 6.76 Binding affinity towards alpha-2C adrenergic receptor 10715142
Alpha-2C adrenergic receptor Ki = 172.0 nM 6.76 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