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Compound Detail

CHEMBL417137

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C[C@H](NCCc1cc(Cl)c(N(C)CC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417137
Phase Preclinical
Structure Type MOL
InChI Key OJEJPISOZCCDJR-YUNKPMOVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
3.47
ALogP
5
HBA
4
HBD
93.0
PSA (Ų)
0.49
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 C20H24Cl2N2O4
MW 427.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.16

Activity Summary

EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL4031
 EC50 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 158.49 nM 6.8 Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to p... 11311067

Literature References

PubMed DOI Target Context # Activities
11311067 10.1021/jm000455z Beta-3 adrenergic receptor 2
11311067 10.1021/jm000455z Unchecked 2
11311067 10.1021/jm000455z Beta-1 adrenergic receptor 1
11311067 10.1021/jm000455z Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine