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

CHEMBL11171

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
CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11171
Phase Preclinical
Structure Type MOL
InChI Key PYNHMXVUQLOMJY-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.54
ALogP
5
HBA
3
HBD
70.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2S
MW 357.48
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.14

Activity Summary

Kd 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 8.92 8.9133 1.2 3
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 6.88 6.745 131.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 1.202 nM 8.92 In vitro beta-1 adrenergic receptor activity was determined via inhibition of th... 6134834
Beta-1 adrenergic receptor Kd = 1.202 nM 8.92 In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhi... 2872332
Beta-1 adrenergic receptor Kd = 1.259 nM 8.9 Activity at beta-1 adrenergic receptor 1361581
Beta-2 adrenergic receptor Kd = 131.83 nM 6.88 In vitro beta-2 adrenergic receptor activity was determined by measuring inhibit... 6134834
Beta-2 adrenergic receptor Kd = 245.47 nM 6.61 In vitro inhibitory activity against beta-2 adrenergic receptor was measured by ... 2872332

Literature References

PubMed DOI Target Context # Activities
2872332 10.1021/jm00156a028 No relevant target 2
6134834 10.1021/jm00361a004 Beta-1 adrenergic receptor 1
6134834 10.1021/jm00361a004 Beta-2 adrenergic receptor 1
6134834 10.1021/jm00361a004 Adrenergic receptor beta; ADRB1 & ADRB2 1
1361581 10.1021/jm00103a004 Beta-1 adrenergic receptor 1
2872332 10.1021/jm00156a028 Beta-1 adrenergic receptor 1
2872332 10.1021/jm00156a028 Beta-2 adrenergic receptor 1
2872332 10.1021/jm00156a028 Adrenergic receptor beta; ADRB1 & ADRB2 1

Data from ChEMBL 36 via Core Engine