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Compound Detail

CHEMBL272383

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COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272383
Phase Preclinical
Structure Type MOL
InChI Key IBPCNRNTIRZRJZ-QFIPXVFZSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
4.58
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.44
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 C24H24ClNO4
MW 425.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.50

Activity Summary

EC50 5 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.32 8.32 4.8 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.6 6.6 250.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 58.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 4.8 nM 8.32 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 4.8 nM 8.32 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954
Beta-3 adrenergic receptor EC50 = 4.8 nM 8.32 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-1 adrenergic receptor EC50 = 251.0 nM 6.6 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 18307290
Beta-1 adrenergic receptor EC50 = 250.0 nM 6.6 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 19366244

Literature References

PubMed DOI Target Context # Activities
18307290 10.1021/jm701324c Beta-3 adrenergic receptor 2
18307290 10.1021/jm701324c Unchecked 2
18307290 10.1021/jm701324c Beta-1 adrenergic receptor 1
18307290 10.1021/jm701324c Beta-2 adrenergic receptor 1
18307290 10.1021/jm701324c Canis familiaris 1
18307290 10.1021/jm701324c ADMET 1
18553954 10.1021/jm8000345 Unchecked 1
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 1
18553954 10.1021/jm8000345 Canis familiaris 1
19366244 10.1021/jm9000709 Beta-1 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-2 adrenergic receptor 1
19366244 10.1021/jm9000709 Beta-3 adrenergic receptor 1
19366244 10.1021/jm9000709 Canis familiaris 1

Data from ChEMBL 36 via Core Engine