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Compound Detail

CHEMBL332794

A-192621
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CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332794
Name A-192621
Phase Preclinical
Structure Type MOL
InChI Key LQEHCKYYIXQEBM-FUKIBTTHSA-N
3
Targets
19
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
5.81
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C33H38N2O6
MW 558.68
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.57

Activity Summary

IC50 15 meas. best 9.23
Ki 4 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor type B
CHEMBL1785
 IC50 9.23 8.53 0.6 9
CHO
CHEMBL613853
 IC50 9.19 9.19 0.7 1
Endothelin receptor type B
CHEMBL1785
 Ki 8.06 8.06 8.8 2
Endothelin-1 receptor
CHEMBL252
 IC50 5.44 5.254 3600.0 5
Endothelin-1 receptor
CHEMBL252
 Ki 5.25 5.25 5600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2500.0 ng.hr.mL-1 Mus musculus
F 35.0 % Mus musculus
T1/2 5.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor type B IC50 = 0.59 nM 9.23 Antagonist activity at human ETB receptor transfected in CHO cell membrane asses... 12193066
CHO IC50 = 0.65 nM 9.19 Antagonistic activity was measured by ET receptor mediated hydrolysis of inosito... 10479298
Endothelin receptor type B IC50 = 0.8 nM 9.1 EDNRB- dependent phosphatidylinositol hydrolysis assay -
Endothelin receptor type B IC50 = 0.8 nM 9.1 Affinity On-target Cellular interaction (EDNRB-dependent phosphatidylinositol hy... -
Endothelin receptor type B IC50 = 4.5 nM 8.35 Inhibition of 125I labeled ET-3 binding to EDNRB -
Endothelin receptor type B IC50 = 4.5 nM 8.35 Affinity Biochemical interaction (Inhibition of 125I labeled ET-3 binding) EUB00... -
Endothelin receptor type B IC50 = 4.54 nM 8.34 Antagonist activity at human ETB receptor transfected in CHO cell membrane asses... 12193066
Endothelin receptor type B IC50 = 6.4 nM 8.19 Binding affinity towards human Endothelin B receptor (hET -B) 10479298
Endothelin receptor type B IC50 = 6.5 nM 8.19 Eurofins cellular functional assay - Antagonist (EDNRB) -
Endothelin receptor type B Ki = 8.8 nM 8.06 Binding affinity to human ETB receptor transfected in CHO cell membrane assessed... 12193066
Endothelin receptor type B Ki = 8.8 nM 8.06 125I-labelled ET-1 saturation binding studies with EDNRB -
Endothelin receptor type B IC50 = 12.0 nM 7.92 Binding affinity towards human Endothelin B receptor (hET -B) 10479298
Endothelin-1 receptor IC50 = 3600.0 nM 5.44 Eurofins cellular functional assay - Antagonist (EDNRA) -
Endothelin-1 receptor IC50 = 4280.0 nM 5.37 Antagonist activity at human ETA receptor transfected in CHO cell membrane asses... 12193066
Endothelin-1 receptor IC50 = 4280.0 nM 5.37 Inhibition of 125I labeled ET-1 binding to EDNRA -
Endothelin-1 receptor Ki = 5600.0 nM 5.25 125I-labelled ET-1 saturation binding studies with EDNRA -
Endothelin-1 receptor Ki = 5600.0 nM 5.25 Binding affinity to human ETA receptor transfected in CHO cell membrane assessed... 12193066
Endothelin-1 receptor IC50 = 8200.0 nM 5.09 Binding affinity towards human Endothelin A receptor (hET -A) 10479298
Endothelin-1 receptor IC50 = 9900.0 nM 5.0 Binding affinity towards human Endothelin A receptor (hET -A) 10479298

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507261 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507261 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507261 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507261 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507261 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507261 Endothelin receptor type B 5
- 10.6019/CHEMBL4507261 Endothelin-1 receptor 5
12193066 10.1042/cs103s107s Endothelin-1 receptor 4
- 10.6019/CHEMBL4507261 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507261 GABA-A receptor; anion channel 4
10479298 10.1021/jm990170q ADMET 3
12193066 10.1042/cs103s107s Endothelin receptor type B 3
- 10.6019/CHEMBL4507261 Hepatocyte growth factor receptor 3

Data from ChEMBL 36 via Core Engine