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Compound Detail

CHEMBL419367

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

Basic Information

ChEMBL ID CHEMBL419367
Phase Preclinical
Structure Type MOL
InChI Key BMNFTWGABWKVKN-VANUSSGQSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

618.6
MW (Da)
4.79
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.32
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 C28H34F4N2O7S
MW 618.65
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 10.26 9.52 0.1 2
Endothelin receptor type B
CHEMBL1785
 IC50 9.7 9.27 0.2 2
Endothelin-1 receptor
CHEMBL4566
 IC50 9.66 9.46 0.2 2
Endothelin receptor type B
CHEMBL3949
 IC50 9.49 9.25 0.3 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4.3 ug ml-1 Rattus norvegicus
Cmax 1939.71 nM Rattus norvegicus
F 25.0 % Rattus norvegicus
T1/2 4.3 hr Rattus norvegicus
T1/2 8.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.055 nM 10.26 Binding assay performed using human Endothelin A receptor (hETA) expressed in ch... 9379441
Endothelin receptor type B IC50 = 0.2 nM 9.7 Binding assay performed using human Endothelin B receptor (hETB) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.22 nM 9.66 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 = 0.55 nM 9.26 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.98 nM 9.01 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin receptor type B IC50 = 1.46 nM 8.84 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin-1 receptor IC50 = 1.66 nM 8.78 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 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