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Compound Detail

CHEMBL154419

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

Basic Information

ChEMBL ID CHEMBL154419
Phase Preclinical
Structure Type MOL
InChI Key FUQCILPMICPJAL-ACJLOTCBSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

362.9
MW (Da)
3.09
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN2O3
MW 362.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

EC50 9 meas. best 7.8
IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.8 7.8 15.8 3
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.3 7.3 50.1 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.1 7.1 79.4 3
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.1 6.1 794.3 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 15.85 nM 7.8 Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expre... 11806709
Beta-3 adrenergic receptor EC50 = 15.85 nM 7.8 Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-3 adrenergic receptor EC50 = 15.85 nM 7.8 Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-2 adrenergic receptor EC50 = 50.12 nM 7.3 Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expre... 11806709
Beta-2 adrenergic receptor EC50 = 50.12 nM 7.3 Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-2 adrenergic receptor EC50 = 50.12 nM 7.3 Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-1 adrenergic receptor EC50 = 79.43 nM 7.1 Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expre... 11806709
Beta-1 adrenergic receptor EC50 = 79.43 nM 7.1 Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-1 adrenergic receptor EC50 = 79.43 nM 7.1 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 17560786
Beta-2 adrenergic receptor IC50 = 794.33 nM 6.1 Receptor binding assay(Beta-2 adrenergic receptor) carried out with membranes pr... 11806709
Beta-1 adrenergic receptor IC50 = 1000.0 nM 6.0 Receptor binding assay(Beta-1 adrenergic receptor) carried out with membranes pr... 11806709

Literature References

PubMed DOI Target Context # Activities
11806709 10.1021/jm0101500 Beta-2 adrenergic receptor 3
11806709 10.1021/jm0101500 Beta-1 adrenergic receptor 3
11806709 10.1021/jm0101500 Beta-3 adrenergic receptor 2
11806709 10.1021/jm0101500 Unchecked 2
16640337 10.1021/jm0509445 Beta-3 adrenergic receptor 2
16640337 10.1021/jm0509445 Beta-2 adrenergic receptor 2
16640337 10.1021/jm0509445 Beta-1 adrenergic receptor 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
16640337 10.1021/jm0509445 Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1
16640337 10.1021/jm0509445 Adrenergic receptor beta; ADRB1 & ADRB3 1

Data from ChEMBL 36 via Core Engine