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Compound Detail

CHEMBL462780

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O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462780
Phase Preclinical
Structure Type MOL
InChI Key NLRNLTPNVGUFQX-REWPJTCUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.75
ALogP
5
HBA
3
HBD
91.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 20.0 nM 7.7 Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... 18651730

Literature References

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