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Compound Detail

CHEMBL270964

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CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270964
Phase Preclinical
Structure Type MOL
InChI Key BACQNIUODFQAMD-VWLOTQADSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.74
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O3
MW 418.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.35

Activity Summary

EC50 5 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.54 9.54 0.3 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.77 6.77 170.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.23 6.23 586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.29 nM 9.54 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290
Beta-3 adrenergic receptor EC50 = 0.29 nM 9.54 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 19366244
Beta-1 adrenergic receptor EC50 = 170.0 nM 6.77 Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... 18307290
Beta-1 adrenergic receptor EC50 = 170.0 nM 6.77 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 19366244
Beta-2 adrenergic receptor EC50 = 586.0 nM 6.23 Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... 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
19366244 10.1021/jm9000709 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

Data from ChEMBL 36 via Core Engine