Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL13560

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13560
Phase Preclinical
Structure Type MOL
InChI Key YNCNZXJRRRALAJ-CWTRNNRKSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
2.76
ALogP
5
HBA
4
HBD
99.0
PSA (Ų)
0.53
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 C19H22ClNO5
MW 379.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.27

Activity Summary

EC50 2 meas. best 8.42
IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.42 8.42 3.8 2
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 5.19 5.19 6456.5 1
Beta-2 adrenergic receptor
CHEMBL3754
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 3.802 nM 8.42 Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolate... 12502364
Beta-3 adrenergic receptor EC50 = 3.8 nM 8.42 Concentration required to effect a 50% relaxation of ferret detrusor basal tone 12502364
Beta-2 adrenergic receptor IC50 = 6456.54 nM 5.19 Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitor... 12502364
Beta-2 adrenergic receptor IC50 = 6400.0 nM 5.19 Inhibition of spontaneous contractions in isolated rat uterus 12502364

Literature References

PubMed DOI Target Context # Activities
12502364 10.1021/jm020177z Beta-1 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-2 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-3 adrenergic receptor 2
12502364 10.1021/jm020177z Unchecked 1
12502364 10.1021/jm020177z Adrenergic receptor beta; ADRB1 & ADRB3 1
12502364 10.1021/jm020177z Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine