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Compound Detail

CHEMBL289687

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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](Cc1c[nH]cn1)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 CHEMBL289687
Phase Preclinical
Structure Type BOTH
InChI Key NGCFKFBXSAWULW-DZZYDSNESA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

838.0
MW (Da)
1.30
ALogP
9
HBA
10
HBD
293.7
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 C41H59N9O10
MW 837.98
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 0.09

Activity Summary

IC50 15 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.85 5.85 1400.0 2
Oryctolagus cuniculus
CHEMBL374
 IC50 5.5 5.5 3200.0 2
Endothelin-1 receptor
CHEMBL4566
 IC50 5.43 5.43 3700.0 1
Endothelin receptor
CHEMBL2111453
 IC50 5.39 5.37 4100.0 2
Endothelin-1 receptor
CHEMBL252
 IC50 5.05 5.035 8900.0 4
Endothelin receptor type B
CHEMBL4631
 IC50 5.04 5.02 9100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1400.0 nM 5.85 Inhibition of ET-1 stimulated inositol phosphate accumulation in rat fibroblast 8410970
Rattus norvegicus IC50 = 1400.0 nM 5.85 Compound was evaluated for the Inositol phosphate accumulation in rat skin fibro... 1315867
Oryctolagus cuniculus IC50 = 3200.0 nM 5.5 Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va... 8410970
Oryctolagus cuniculus IC50 = 3200.0 nM 5.5 Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula... -
Endothelin-1 receptor IC50 = 3700.0 nM 5.43 Compound was evaluated for the binding affinity to endothelin receptor in the ra... 1315867
Endothelin receptor IC50 = 4100.0 nM 5.39 Binding affinity against Endothelin receptor from rat heart ventricle 8410970
Endothelin receptor IC50 = 4500.0 nM 5.35 Binding affinity against Endothelin receptor from rat heart ventricle 8410970
Endothelin-1 receptor IC50 = 8900.0 nM 5.05 Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) o... -
Endothelin-1 receptor IC50 = 8900.0 nM 5.05 Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... 8410970
Endothelin receptor type B IC50 = 9100.0 nM 5.04 Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) ... -
Endothelin receptor type B IC50 = 9100.0 nM 5.04 Effective concentration against Endothelin B receptor from rat cerebellum 8410970
Endothelin-1 receptor IC50 = 9500.0 nM 5.02 Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... 1324321
Endothelin-1 receptor IC50 = 9500.0 nM 5.02 Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... -
Endothelin receptor type B IC50 = 10000.0 nM 5.0 Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... 1324321
Endothelin receptor type B IC50 = 10000.0 nM 5.0 Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum -

Literature References

PubMed DOI Target Context # Activities
8410970 10.1021/jm00070a001 Endothelin receptor 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
- 10.1016/0960-894X(95)00152-J Endothelin-1 receptor 1
- 10.1016/0960-894X(95)00152-J Endothelin receptor type B 1
8410970 10.1021/jm00070a001 Rattus norvegicus 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
1315867 10.1021/jm00087a001 Endothelin-1 receptor 1
1315867 10.1021/jm00087a001 Rattus norvegicus 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