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Compound Detail

CHEMBL111277

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CCCCCS(=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 CHEMBL111277
Phase Preclinical
Structure Type MOL
InChI Key JVWVTPZZEHLARL-OFEZKSIWSA-N
4
Targets
15
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
4.64
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39FN2O7S
MW 578.70
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.55

Activity Summary

IC50 13 meas. best 10.3
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL4566
 IC50 10.3 9.8233 0.1 3
Endothelin-1 receptor
CHEMBL252
 IC50 10.15 9.92 0.1 4
Endothelin-1 receptor
CHEMBL252
 Ki 9.7 9.7 0.2 1
Endothelin receptor type B
CHEMBL1785
 IC50 9.55 9.235 0.3 4
Endothelin receptor type B
CHEMBL3949
 IC50 9.54 9.305 0.3 2
Endothelin receptor type B
CHEMBL1785
 Ki 8.91 8.91 1.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11.2 ug ml-1 Rattus norvegicus
Cmax 4147.23 nM Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
T1/2 8.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.05 nM 10.3 Antagonist activity at ETA receptor in rat MMQ cells assessed as inhibition of p... 12193066
Endothelin-1 receptor IC50 = 0.07 nM 10.15 Antagonist activity at human ETA receptor transfected in CHO cell membrane asses... 12193066
Endothelin-1 receptor IC50 = 0.078 nM 10.11 Binding assay performed using human Endothelin A receptor (hETA) expressed in ch... 9379441
Endothelin-1 receptor IC50 = 0.08 nM 10.1 Binding affinity towards human Endothelin A receptor (hET -A) 10479298
Endothelin-1 receptor IC50 = 0.13 nM 9.89 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin-1 receptor Ki = 0.2 nM 9.7 Binding affinity to human ETA receptor transfected in CHO cell membrane assessed... 12193066
Endothelin receptor type B IC50 = 0.28 nM 9.55 Binding assay performed using human Endothelin B receptor (hETB) expressed in ch... 9379441
Endothelin receptor type B IC50 = 0.28 nM 9.55 Antagonist activity at human ETB receptor transfected in CHO cell membrane asses... 12193066
Endothelin receptor type B IC50 = 0.29 nM 9.54 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin-1 receptor IC50 = 0.48 nM 9.32 Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin... 9379441
Endothelin-1 receptor IC50 = 0.52 nM 9.28 Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... 9379441
Endothelin receptor type B IC50 = 0.85 nM 9.07 Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... 9379441
Endothelin receptor type B IC50 = 1.12 nM 8.95 Antagonist activity at human ETB receptor transfected in CHO cell membrane asses... 12193066
Endothelin receptor type B Ki = 1.23 nM 8.91 Binding affinity to human ETB receptor transfected in CHO cell membrane assessed... 12193066
Endothelin receptor type B IC50 = 1.28 nM 8.89 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
12193066 10.1042/cs103s107s Endothelin-1 receptor 4
12193066 10.1042/cs103s107s Endothelin receptor type B 3
9379441 10.1021/jm970101g Endothelin receptor, ET-A/ET-B 1
9379441 10.1021/jm970101g ADMET 1
9379441 10.1021/jm970101g Unchecked 1
10479298 10.1021/jm990170q Endothelin-1 receptor 1
12193066 10.1042/cs103s107s Unchecked 1

Data from ChEMBL 36 via Core Engine