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Compound Detail

CHEMBL409718

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O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409718
Phase Preclinical
Structure Type MOL
InChI Key VVJWECBYOVJRAZ-MHZLTWQESA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.63
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.34
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 C29H33NO4
MW 459.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.09

Activity Summary

EC50 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.52 9.52 0.3 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.58 6.58 260.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.3 nM 9.52 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 0.3 nM 9.52 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954
Beta-3 adrenergic receptor EC50 = 0.3 nM 9.52 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-1 adrenergic receptor EC50 = 260.0 nM 6.58 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 18307290
Beta-1 adrenergic receptor EC50 = 260.0 nM 6.58 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 18553954
Beta-1 adrenergic receptor EC50 = 260.0 nM 6.58 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 19366244

Literature References

PubMed DOI Target Context # Activities
18307290 10.1021/jm701324c Beta-3 adrenergic receptor 2
18307290 10.1021/jm701324c Unchecked 2
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 2
18553954 10.1021/jm8000345 Unchecked 2
18307290 10.1021/jm701324c Beta-1 adrenergic receptor 1
18307290 10.1021/jm701324c Beta-2 adrenergic receptor 1
18307290 10.1021/jm701324c Canis familiaris 1
18307290 10.1021/jm701324c ADMET 1
18553954 10.1021/jm8000345 Beta-1 adrenergic receptor 1
18553954 10.1021/jm8000345 Beta-2 adrenergic receptor 1
18553954 10.1021/jm8000345 Canis familiaris 1
19366244 10.1021/jm9000709 Beta-1 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-2 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-3 adrenergic receptor 1
19366244 10.1021/jm9000709 Canis familiaris 1

Data from ChEMBL 36 via Core Engine