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Compound Detail

CHEMBL284795

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Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284795
Phase Preclinical
Structure Type MOL
InChI Key RLKWQKZPCMICPS-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
3.47
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 C13H14N2S
MW 230.34
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.12

Activity Summary

Ki 10 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.6 7.6 25.0 1
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 7.6 7.6 25.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.58 7.58 26.0 1
Alpha-2C adrenergic receptor
CHEMBL314
 Ki 7.58 7.58 26.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.0 7.0 100.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.0 7.0 100.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.96 6.96 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 25.0 nM 7.6 Binding affinity towards Alpha-2A adrenergic receptor 10715142
Alpha-2A adrenergic receptor Ki = 25.0 nM 7.6 in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Alpha-2C adrenergic receptor Ki = 26.0 nM 7.58 Binding affinity towards alpha-2C adrenergic receptor 10715142
Alpha-2C adrenergic receptor Ki = 26.0 nM 7.58 in vitro alpha-2C adrenergic receptor binding assay from rats, using RX 821002 a... 10753480
Alpha-2B adrenergic receptor Ki = 100.0 nM 7.0 Binding affinity towards Alpha-2B adrenergic receptor 10715142
Alpha-2B adrenergic receptor Ki = 100.0 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

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
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 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 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
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine