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Compound Detail

CHEMBL456971

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Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456971
Phase Preclinical
Structure Type MOL
InChI Key FKGSYMRBSGQPKT-DQEYMECFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.54
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO3
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

EC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.79 nM 9.1 Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... 18651730

Literature References

PubMed DOI Target Context # Activities
18651730 10.1021/jm800222k Canis familiaris 2
18651730 10.1021/jm800222k Beta-3 adrenergic receptor 2
18651730 10.1021/jm800222k Beta-1 adrenergic receptor 1
18651730 10.1021/jm800222k Unchecked 1
18651730 10.1021/jm800222k Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine