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Compound Detail

CHEMBL109644

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CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109644
Phase Preclinical
Structure Type MOL
InChI Key WELUHUKTVXHVBY-ZPJFYFFZSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
5.03
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41FN2O7S
MW 592.73
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 10.11 9.98 0.1 2
Endothelin-1 receptor
CHEMBL4566
 IC50 9.96 9.65 0.1 2
Endothelin receptor type B
CHEMBL3949
 IC50 9.47 9.145 0.3 2
Endothelin receptor type B
CHEMBL1785
 IC50 9.32 9.135 0.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.8 ug ml-1 Rattus norvegicus
Cmax 1180.98 nM Rattus norvegicus
F 40.0 % Rattus norvegicus
T1/2 3.3 hr Rattus norvegicus
T1/2 6.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.077 nM 10.11 Binding assay performed using human Endothelin A receptor (hETA) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.11 nM 9.96 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin-1 receptor IC50 = 0.14 nM 9.85 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin receptor type B IC50 = 0.34 nM 9.47 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin-1 receptor IC50 = 0.46 nM 9.34 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.48 nM 9.32 Binding assay performed using human Endothelin B receptor (hETB) expressed in ch... 9379441
Endothelin receptor type B IC50 = 1.12 nM 8.95 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin receptor type B IC50 = 1.5 nM 8.82 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441

Literature References

PubMed DOI Target Context # Activities
9379441 10.1021/jm970101g Endothelin-1 receptor 4
9379441 10.1021/jm970101g Endothelin receptor type B 4
9379441 10.1021/jm970101g Rattus norvegicus 4
9379441 10.1021/jm970101g Endothelin receptor, ET-A/ET-B 1
9379441 10.1021/jm970101g ADMET 1

Data from ChEMBL 36 via Core Engine