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Compound Detail

CHEMBL256418

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O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256418
Phase Preclinical
Structure Type MOL
InChI Key RWAABJPWMZNDQM-MHZLTWQESA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

494.0
MW (Da)
6.28
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32ClNO4
MW 494.03
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.33

Activity Summary

EC50 6 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.34 9.34 0.5 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.26 7.26 55.0 3

Pharmacokinetic Data

Parameter Value Units Species
F - % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.46 nM 9.34 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 0.46 nM 9.34 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954
Beta-3 adrenergic receptor EC50 = 0.46 nM 9.34 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-1 adrenergic receptor EC50 = 55.0 nM 7.26 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 18307290
Beta-1 adrenergic receptor EC50 = 55.0 nM 7.26 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 18553954
Beta-1 adrenergic receptor EC50 = 55.0 nM 7.26 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
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 2
18553954 10.1021/jm8000345 Unchecked 2
18553954 10.1021/jm8000345 Canis familiaris 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 Beta-1 adrenergic receptor 1
18553954 10.1021/jm8000345 Beta-2 adrenergic receptor 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