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

CHEMBL59765

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
CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59765
Phase Preclinical
Structure Type MOL
InChI Key QFMUIHJMDMGJAY-UNMCSNQZSA-N
3
Targets
7
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
3.85
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClNO4
MW 417.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

EC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.8 7.8 16.0 3
Beta-3 adrenergic receptor
CHEMBL4400
 EC50 7.52 7.52 30.0 3
Canis familiaris
CHEMBL373
 EC50 6.45 6.45 352.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 398.0 ng.hr.mL-1 Macaca mulatta
AUC 83.0 ng.hr.mL-1 Rattus norvegicus
AUC 10600.0 ng.hr.mL-1 Canis lupus familiaris
AUC 4100.0 ng.hr.mL-1 Homo sapiens
AUC 83.0 ng.hr.mL-1 Rattus norvegicus
AUC 10600.0 ng.hr.mL-1 Canis lupus familiaris
AUC 398.0 ng.hr.mL-1 Macaca mulatta
AUC 4100.0 ng.hr.mL-1 Homo sapiens
CL 47.9 mL.min-1.kg-1 Rattus norvegicus
CL 3.7 mL.min-1.kg-1 Canis lupus familiaris
CL 11.8 mL.min-1.kg-1 Macaca mulatta
CL 35.4 mL.min-1.kg-1 Rattus norvegicus
CL 18.2 mL.min-1.kg-1 Homo sapiens
CL 35.4 mL.min-1.kg-1 Canis lupus familiaris
CL 47.9 mL.min-1.kg-1 Rattus norvegicus
CL 3.7 mL.min-1.kg-1 Canis lupus familiaris
CL 11.8 mL.min-1.kg-1 Macaca mulatta
Cmax 90.92 nM Rattus norvegicus
Cmax 4952.98 nM Canis lupus familiaris
Cmax 440.27 nM Macaca mulatta
Cmax 3206.28 nM Homo sapiens
Cmax 90.92 nM Rattus norvegicus
Cmax 4952.98 nM Canis lupus familiaris
Cmax 440.27 nM Macaca mulatta
Cmax 3206.28 nM Homo sapiens
F 29.0 % Rattus norvegicus
F 73.0 % Canis lupus familiaris
F 35.0 % Macaca mulatta
F 35.0 % Macaca mulatta
F 73.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 16.0 nM 7.8 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 16.0 nM 7.8 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954
Beta-3 adrenergic receptor EC50 = 16.0 nM 7.8 Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... 18651730
Beta-3 adrenergic receptor EC50 = 30.0 nM 7.52 Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assesse... 18307290
Beta-3 adrenergic receptor EC50 = 30.0 nM 7.52 Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... 18553954
Beta-3 adrenergic receptor EC50 = 30.0 nM 7.52 Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assesse... 18651730
Canis familiaris EC50 = 352.0 nM 6.45 Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... 18553954

Literature References

PubMed DOI Target Context # Activities
18307290 10.1021/jm701324c Canis familiaris 10
18651730 10.1021/jm800222k Canis familiaris 8
18307290 10.1021/jm701324c Rhesus monkey 5
18651730 10.1021/jm800222k Rattus norvegicus 5
18651730 10.1021/jm800222k Rhesus monkey 5
18307290 10.1021/jm701324c Rattus norvegicus 5
18307290 10.1021/jm701324c Beta-3 adrenergic receptor 4
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 4
18651730 10.1021/jm800222k Beta-3 adrenergic receptor 3
18307290 10.1021/jm701324c Unchecked 2
18651730 10.1021/jm800222k Homo sapiens 2
18307290 10.1021/jm701324c Homo sapiens 2
18307290 10.1021/jm701324c Liver microsomes 2
18553954 10.1021/jm8000345 Canis familiaris 2
18651730 10.1021/jm800222k Serum 1
18307290 10.1021/jm701324c ADMET 1
9925722 10.1021/jm980521l Beta-3 adrenergic receptor 1
18553954 10.1021/jm8000345 Serum 1
18651730 10.1021/jm800222k Unchecked 1
9925722 10.1021/jm980521l Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine