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Compound Detail

CHEMBL313984

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)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 CHEMBL313984
Phase Preclinical
Structure Type BOTH
InChI Key GNRBLKLDFZWDTC-ALDIRDDTSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

882.0
MW (Da)
2.78
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.05
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 C47H59N7O10
MW 882.03
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness 0.07

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor type B
CHEMBL4631
 IC50 7.7 7.4067 20.0 3
Endothelin-1 receptor
CHEMBL252
 IC50 6.7 6.48 200.0 3
Endothelin receptor
CHEMBL2111453
 IC50 6.48 6.48 330.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 5.66 5.6067 2200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor type B IC50 = 20.0 nM 7.7 Effective concentration against Endothelin B receptor from rat cerebellum 8410970
Endothelin receptor type B IC50 = 50.0 nM 7.3 Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum -
Endothelin receptor type B IC50 = 60.0 nM 7.22 Effective concentration against Endothelin B receptor from rat cerebellum 8410970
Endothelin-1 receptor IC50 = 200.0 nM 6.7 Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... 8410970
Endothelin-1 receptor IC50 = 200.0 nM 6.7 Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... -
Endothelin receptor IC50 = 330.0 nM 6.48 Binding affinity against Endothelin receptor from rat heart ventricle 8410970
Endothelin-1 receptor IC50 = 910.0 nM 6.04 Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... 8410970
Oryctolagus cuniculus IC50 = 2200.0 nM 5.66 Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va... 8410970
Oryctolagus cuniculus IC50 = 2600.0 nM 5.58 Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va... 8410970
Oryctolagus cuniculus IC50 = 2600.0 nM 5.58 Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula... -

Literature References

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

Data from ChEMBL 36 via Core Engine