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Compound Detail

CHEMBL86814

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86814
Phase Preclinical
Structure Type BOTH
InChI Key DHRNHNAPGPSYGB-YNIJNJSISA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

848.0
MW (Da)
2.58
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H61N7O10
MW 848.01
Aromatic Rings 3
Heavy Atoms 61
NP-Likeness 0.09

Activity Summary

IC50 10 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor type B
CHEMBL4631
 IC50 6.85 5.8775 140.0 4
Endothelin receptor
CHEMBL2111453
 IC50 6.13 6.13 740.0 1
Endothelin-1 receptor
CHEMBL252
 IC50 5.75 5.6167 1800.0 3
Oryctolagus cuniculus
CHEMBL374
 IC50 5.51 5.51 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor type B IC50 = 140.0 nM 6.85 Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum -
Endothelin receptor IC50 = 740.0 nM 6.13 Binding affinity against Endothelin receptor from rat heart ventricle 8410970
Endothelin-1 receptor IC50 = 1800.0 nM 5.75 Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... 8410970
Endothelin receptor type B IC50 = 2000.0 nM 5.7 Effective concentration against Endothelin B receptor from rat cerebellum 8410970
Endothelin-1 receptor IC50 = 2800.0 nM 5.55 Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... 1324321
Endothelin-1 receptor IC50 = 2800.0 nM 5.55 Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... -
Oryctolagus cuniculus IC50 = 3100.0 nM 5.51 Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va... 8410970
Oryctolagus cuniculus IC50 = 3100.0 nM 5.51 Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula... -
Endothelin receptor type B IC50 = 3300.0 nM 5.48 Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... 1324321
Endothelin receptor type B IC50 = 3300.0 nM 5.48 Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81215-4 Endothelin-1 receptor 2
- 10.1016/S0960-894X(01)81215-4 Endothelin receptor type B 2
- 10.1016/S0960-894X(01)81215-4 Oryctolagus cuniculus 2
1324321 10.1021/jm00095a029 Endothelin-1 receptor 1
1324321 10.1021/jm00095a029 Endothelin receptor type B 1
1324321 10.1021/jm00095a029 Rattus norvegicus 1
1324321 10.1021/jm00095a029 Oryctolagus cuniculus 1
8410970 10.1021/jm00070a001 Endothelin receptor 1
8410970 10.1021/jm00070a001 Endothelin-1 receptor 1
8410970 10.1021/jm00070a001 Endothelin receptor type B 1
8410970 10.1021/jm00070a001 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine