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Compound Detail

CHEMBL377028

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C[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377028
Phase Preclinical
Structure Type MOL
InChI Key MYZMHMMNFUUEMD-MWTRTKDXSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
4.83
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.40
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 C24H25ClN2O3
MW 424.93
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

EC50 3 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.6 9.6 0.3 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.2 6.2 631.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 310.0 ng.hr.mL-1 Canis lupus familiaris
CL 11.3 mL.min-1.kg-1 Canis lupus familiaris
F 40.0 % Canis lupus familiaris
T1/2 2.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.2512 nM 9.6 Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-1 adrenergic receptor EC50 = 630.96 nM 6.2 Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-2 adrenergic receptor EC50 = 1000.0 nM 6.0 Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulati... 16640337

Literature References

PubMed DOI Target Context # Activities
16640337 10.1021/jm0509445 Mus musculus 9
16640337 10.1021/jm0509445 Canis familiaris 5
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
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