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Compound Detail

CHEMBL325581

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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)CCCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325581
Phase Preclinical
Structure Type MOL
InChI Key IPZKGERDMRMXJO-VANUSSGQSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

585.1
MW (Da)
4.08
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.35
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 C27H34ClFN2O7S
MW 585.09
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 10.15 9.705 0.1 2
Endothelin-1 receptor
CHEMBL4566
 IC50 10.03 9.715 0.1 2
Endothelin receptor type B
CHEMBL1785
 IC50 9.85 9.465 0.1 2
Endothelin receptor type B
CHEMBL3949
 IC50 9.7 9.35 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.2 ug ml-1 Rattus norvegicus
Cmax 683.66 nM Rattus norvegicus
F 25.0 % Rattus norvegicus
T1/2 14.0 hr Rattus norvegicus
T1/2 9.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.07 nM 10.15 Binding assay performed using human Endothelin A receptor (hETA) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.094 nM 10.03 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.14 nM 9.85 Binding assay performed using human Endothelin B receptor (hETB) expressed in ch... 9379441
Endothelin receptor type B IC50 = 0.2 nM 9.7 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin-1 receptor IC50 = 0.4 nM 9.4 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin-1 receptor IC50 = 0.55 nM 9.26 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin receptor type B IC50 = 0.83 nM 9.08 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

Data from ChEMBL 36 via Core Engine