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

CHEMBL111612

ABT-546
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
CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111612
Name ABT-546
Phase Preclinical
Structure Type MOL
InChI Key OAEWNSKRLBVVBV-QSEAXJEQSA-N

Known Names

A-216546
4
Targets
21
Activities
2
Assay Types
10
PK Parameters
20
Publications
1
Known Names

Molecular Properties

532.7
MW (Da)
5.54
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C30H48N2O6
MW 532.72
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 0.08

Activity Summary

IC50 13 meas. best 9.31
Ki 8 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 Ki 9.34 9.34 0.5 4
Endothelin-1 receptor
CHEMBL252
 IC50 9.31 8.38 0.5 6
Endothelin-1 receptor
CHEMBL4566
 IC50 9.25 9.24 0.6 2
Histamine H1 receptor
CHEMBL231
 Ki 5.0 5.0 10000.0 2
Endothelin receptor type B
CHEMBL1785
 IC50 4.89 4.82 13000.0 5
Endothelin receptor type B
CHEMBL1785
 Ki 4.89 4.89 13000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3270.0 ng.hr.mL-1 Rattus norvegicus
AUC 3.27 ug ml-1 -
Cmax 3172.4 nM Rattus norvegicus
Cmax 3172.4 nM -
F 47.7 % Rattus norvegicus
F 47.7 % Eutheria
T1/2 1.6 hr Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
T1/2 1.6 hr -
T1/2 2.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 0.46 nM 9.34 Binding affinity to human ETA receptor transfected in CHO cell membrane assessed... 12193066
Endothelin-1 receptor Ki = 0.46 nM 9.34 [125I]-endothelin-1 saturation binding -
Endothelin-1 receptor Ki = 0.46 nM 9.34 Tested for binding affinity for human Endothelin A receptor by measuring its abi... 9703472
Endothelin-1 receptor Ki = 0.46 nM 9.34 Binding affinity against endothelin A receptor in MMQ cells in rat 11689084
Endothelin-1 receptor IC50 = 0.49 nM 9.31 Inhibition of [125I]-endothelin-1 binding to EDNRA -
Endothelin-1 receptor IC50 = 0.49 nM 9.31 Antagonist activity at human ETA receptor transfected in CHO cell membrane asses... 12193066
Endothelin-1 receptor IC50 = 0.49 nM 9.31 Inhibitory activity against human endothelin A receptor 11689084
Endothelin-1 receptor IC50 = 0.56 nM 9.25 Binding affinity for endothelin A receptor by measuring its ability to displace ... 9703472
Endothelin-1 receptor IC50 = 0.59 nM 9.23 Endothelin-1-evoked phosphatidylinositol hydrolysis -
Endothelin-1 receptor IC50 = 0.59 nM 9.23 Antagonist activity at ETA receptor in rat MMQ cells assessed as inhibition of p... 12193066
Endothelin-1 receptor IC50 = 3.0 nM 8.52 Antagonist activity at ETA receptor in human pericardial smooth muscle cells ass... 12193066
Histamine H1 receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of H1 -
Histamine H1 receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of H1 -
Endothelin receptor type B Ki = 13000.0 nM 4.89 Binding affinity to human ETB receptor transfected in CHO cell membrane assessed... 12193066
Endothelin receptor type B Ki = 13000.0 nM 4.89 Tested for binding affinity for human Endothelin B receptor by measuring its abi... 9703472
Endothelin receptor type B IC50 = 13000.0 nM 4.89 Inhibitory activity against human endothelin B receptor 11689084
Endothelin receptor type B IC50 = 15400.0 nM 4.81 Antagonist activity at human ETB receptor transfected in CHO cell membrane asses... 12193066
Endothelin receptor type B IC50 = 15400.0 nM 4.81 Inhibition of [125I]-endothelin-3 binding to EDNRB -
Endothelin receptor type B IC50 = 15400.0 nM 4.81 Tested for binding affinity for human Endothelin B receptor by measuring its abi... 9703472
Endothelin receptor type B IC50 = 16700.0 nM 4.78 Binding affinity for endothelin B receptor by measuring its ability to displace ... 9703472

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507258 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507258 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507258 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507258 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507258 Mast/stem cell growth factor receptor Kit 9
11689084 10.1021/jm010237l ADMET 5
9703472 10.1021/jm980217s Rattus norvegicus 4
- 10.6019/CHEMBL4507258 Histamine H1 receptor 4
- 10.6019/CHEMBL4507258 Endothelin-1 receptor 4
- 10.6019/CHEMBL4507258 Proto-oncogene tyrosine-protein kinase receptor Ret 4
12193066 10.1042/cs103s107s Endothelin-1 receptor 4
- 10.6019/CHEMBL4507258 Unchecked 3
- 10.6019/CHEMBL4507258 GABA-A receptor; anion channel 3
- 10.6019/CHEMBL4507258 Hepatocyte growth factor receptor 3
9703472 10.1021/jm980217s Endothelin-1 receptor 3
12193066 10.1042/cs103s107s Endothelin receptor type B 3
- 10.6019/CHEMBL4507258 ALK tyrosine kinase receptor 3
9703472 10.1021/jm980217s Endothelin receptor type B 3
- 10.6019/CHEMBL4507258 Endothelin receptor type B 2
- 10.6019/CHEMBL4507258 Histamine H2 receptor 2

Data from ChEMBL 36 via Core Engine