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Compound Detail

CHEMBL162200

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CN(c1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162200
Phase Preclinical
Structure Type MOL
InChI Key KYAHCCSGINNXKL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.29
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3S
MW 402.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.96 5.96 1100.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor IC50 = 1100.0 nM 5.96 Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... 1347318
Beta-2 adrenergic receptor IC50 = 4300.0 nM 5.37 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