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Compound Detail

CHEMBL152535

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C[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152535
Phase Preclinical
Structure Type MOL
InChI Key SNJIJYKMYQRHRC-WJKBNZMCSA-M
Parent Compound CHEMBL284782
Active Moiety CHEMBL284782
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
3.06
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.64
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 C19H21ClNNaO4
MW 385.82
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

EC50 4 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-2 adrenergic receptor
CHEMBL210
 EC50 7.3 7.3 50.1 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 Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... 16640337
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

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
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
- 10.6019/CHEMBL4808148 Histone deacetylase 6 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
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine