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Compound Detail

CHEMBL162095

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CS(=O)(=O)Nc1ccc(C(=O)NCC2CNCCN2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162095
Phase Preclinical
Structure Type MOL
InChI Key YZCHWNNPTWRQKX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
1.27
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.69
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 C19H24N4O3S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 IC50 4.51 4.51 31000.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor IC50 = 31000.0 nM 4.51 Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... 1347318
Beta-2 adrenergic receptor IC50 = 31000.0 nM 4.51 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