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Compound Detail

CHEMBL38532

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NS(=O)(=O)c1cc(C(=O)NCCNCC(O)COc2cccc3c2SCC(=O)N3)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38532
Phase Preclinical
Structure Type MOL
InChI Key UGQSGQACSVHJAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

515.0
MW (Da)
0.79
ALogP
8
HBA
5
HBD
159.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN4O6S2
MW 515.01
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

Ki 1 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Ki 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 7.4 nM 8.13 Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey e... 8093626

Literature References

PubMed DOI Target Context # Activities
8093626 10.1021/jm00053a020 Rattus norvegicus 12
8093626 10.1021/jm00053a020 Unchecked 4
8093626 10.1021/jm00053a020 Adrenergic receptor beta 2
8093626 10.1021/jm00053a020 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine