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Compound Detail

CHEMBL163587

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COc1cccc(N2CCNC(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163587
Phase Preclinical
Structure Type MOL
InChI Key HTUZPHQYHWKKIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
1.27
ALogP
6
HBA
3
HBD
99.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O4S
MW 418.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.77 5.77 1700.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor IC50 = 1700.0 nM 5.77 Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... 1347318
Beta-2 adrenergic receptor IC50 = 3500.0 nM 5.46 Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalp... 1347318

Literature References

PubMed DOI Target Context # Activities
1347318 10.1021/jm00082a016 Canis familiaris 2
1347318 10.1021/jm00082a016 Beta-1 adrenergic receptor 1
1347318 10.1021/jm00082a016 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine