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Compound Detail

CHEMBL303537

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O=C(O)COc1cccc2cc(CCNC[C@H](O)c3cccc(Cl)c3)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303537
Phase Preclinical
Structure Type MOL
InChI Key FJVFQKSJMNBLOK-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.9
MW (Da)
3.15
ALogP
4
HBA
4
HBD
94.6
PSA (Ų)
0.42
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 C20H21ClN2O4
MW 388.85
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.06 nM 10.22 Binding affinity towards human Beta-3 adrenergic receptor 9925722

Literature References

PubMed DOI Target Context # Activities
9925722 10.1021/jm980521l Beta-3 adrenergic receptor 1
9925722 10.1021/jm980521l Adrenergic receptor beta; ADRB1 & ADRB3 1
9925722 10.1021/jm980521l Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine