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Compound Detail

CHEMBL31768

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CC(C)NCC(O)COc1ccc(CCC(=O)NC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31768
Phase Preclinical
Structure Type MOL
InChI Key BHGRYBCCHAVIRN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
1.88
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N2O3
MW 322.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.62

Activity Summary

Kd 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 158.49 nM 6.8 Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparatio... 6130154

Literature References

PubMed DOI Target Context # Activities
6130154 10.1021/jm00354a003 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine