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Compound Detail

CHEMBL153558

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C[C@H](CNc1ccc(CCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153558
Phase Preclinical
Structure Type MOL
InChI Key PBYLYDVMGVRMLG-KUHUBIRLSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
3.48
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.51
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 C20H25ClN2O3
MW 376.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

EC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.6 7.6 25.1 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.6 6.6 251.2 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.4 6.4 398.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 25.12 nM 7.6 Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expre... 11806709
Beta-3 adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-1 adrenergic receptor EC50 = 251.19 nM 6.6 Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expre... 11806709
Beta-1 adrenergic receptor EC50 = 251.19 nM 6.6 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-2 adrenergic receptor EC50 = 398.11 nM 6.4 Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expre... 11806709
Beta-2 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells asse... 17560786

Literature References

PubMed DOI Target Context # Activities
11806709 10.1021/jm0101500 Beta-3 adrenergic receptor 2
11806709 10.1021/jm0101500 Beta-2 adrenergic receptor 2
11806709 10.1021/jm0101500 Beta-1 adrenergic receptor 2
11806709 10.1021/jm0101500 Unchecked 2
17560786 10.1016/j.bmcl.2007.05.069 Beta-3 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Beta-2 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Beta-1 adrenergic receptor 2
17560786 10.1016/j.bmcl.2007.05.069 Unchecked 2

Data from ChEMBL 36 via Core Engine