Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL118287

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118287
Phase Preclinical
Structure Type MOL
InChI Key HNCZDIMPROAWAO-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
0.62
ALogP
7
HBA
5
HBD
151.0
PSA (Ų)
0.38
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 C18H23N3O6S
MW 409.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

Ki 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.54 5.54 2910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor Ki = 2910.0 nM 5.54 Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells 15177466

Literature References

PubMed DOI Target Context # Activities
15177466 10.1016/j.bmcl.2004.04.074 Beta-3 adrenergic receptor 2
15177466 10.1016/j.bmcl.2004.04.074 Adrenergic receptor beta; ADRB1 & ADRB3 1
15177466 10.1016/j.bmcl.2004.04.074 Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine