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Compound Detail

CHEMBL323464

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CCCCS(=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 CHEMBL323464
Phase Preclinical
Structure Type MOL
InChI Key SISHUQWGICPIJE-ZFWHIUCFSA-N
4
Targets
9
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

564.7
MW (Da)
4.25
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37FN2O7S
MW 564.68
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.64

Activity Summary

IC50 9 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL4566
 IC50 10.4 9.89 0.0 3
Endothelin-1 receptor
CHEMBL252
 IC50 10.36 9.89 0.0 2
Endothelin receptor type B
CHEMBL3949
 IC50 9.49 9.245 0.3 2
Endothelin receptor type B
CHEMBL1785
 IC50 9.33 9.275 0.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3700.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1948.01 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
T1/2 6.9 hr Rattus norvegicus
T1/2 7.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.04 nM 10.4 Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... 15139753
Endothelin-1 receptor IC50 = 0.044 nM 10.36 Binding assay performed using human Endothelin A receptor (hETA) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.1 nM 10.0 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.32 nM 9.49 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin-1 receptor IC50 = 0.38 nM 9.42 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin receptor type B IC50 = 0.47 nM 9.33 Binding assay performed using human Endothelin B receptor (hETB) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.54 nM 9.27 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.6 nM 9.22 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin receptor type B IC50 = 1.0 nM 9.0 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 ADMET 1
9379441 10.1021/jm970101g Endothelin receptor, ET-A/ET-B 1
15139753 10.1021/jm031041j Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine