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Compound Detail

CHEMBL8978

L-754142
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CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8978
Name L-754142
Phase Preclinical
Structure Type MOL
InChI Key JPPYWKVKLSBQJM-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
4.81
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO8S
MW 539.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.46

Activity Summary

Ki 6 meas. best 9.89
IC50 2 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 Ki 9.89 9.0833 0.1 3
Endothelin-1 receptor
CHEMBL252
 IC50 9.59 9.59 0.3 1
Endothelin receptor type B
CHEMBL1785
 IC50 8.36 8.36 4.4 1
Endothelin receptor type B
CHEMBL1785
 Ki 8.27 7.4633 5.4 3

Pharmacokinetic Data

Parameter Value Units Species
F 60.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 0.13 nM 9.89 Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... 8676339
Endothelin-1 receptor Ki = 0.13 nM 9.89 Binding affinity to ETA receptor (unknown origin) assessed as inhibition constan... 10082200
Endothelin-1 receptor IC50 = 0.26 nM 9.59 Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor 9379441
Endothelin receptor type B IC50 = 4.4 nM 8.36 Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor 9379441
Endothelin receptor type B Ki = 5.4 nM 8.27 Inhibitory activity against human Endothelin B receptor in chinese hamster ovary... 8676339
Endothelin receptor type B Ki = 5.4 nM 8.27 Binding affinity to ETB receptor (unknown origin) assessed as inhibition constan... 10082200
Endothelin-1 receptor Ki = 33.6 nM 7.47 Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in ... 10082200
Endothelin receptor type B Ki = 1418.0 nM 5.85 Displacement of [125I]endhothelin-3 from human ETB receptor stably expressed in ... 10082200

Literature References

PubMed DOI Target Context # Activities
10082200 10.1016/s0014-2999(98)00891-7 Endothelin-1 receptor 2
10082200 10.1016/s0014-2999(98)00891-7 Endothelin receptor type B 2
9379441 10.1021/jm970101g Endothelin-1 receptor 1
9379441 10.1021/jm970101g Endothelin receptor type B 1
9379441 10.1021/jm970101g Rattus norvegicus 1
9379441 10.1021/jm970101g ADMET 1
9379441 10.1021/jm970101g Endothelin receptor, ET-A/ET-B 1
8676339 10.1021/jm9505369 Endothelin-1 receptor 1
8676339 10.1021/jm9505369 Endothelin receptor type B 1
10082200 10.1016/s0014-2999(98)00891-7 Unchecked 1

Data from ChEMBL 36 via Core Engine