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Compound Detail

CHEMBL328942

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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](NC(C)=O)C(c1ccccc1)c1ccccc1)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 CHEMBL328942
Phase Preclinical
Structure Type BOTH
InChI Key XUMJJSAQQCTKAO-SRYIDKSASA-N
6
Targets
17
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

924.1
MW (Da)
4.17
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H65N7O10
MW 924.11
Aromatic Rings 4
Heavy Atoms 67
NP-Likeness 0.09

Activity Summary

IC50 12 meas. best 7.82
Kd 5 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 7.82 7.405 15.0 4
Endothelin receptor type B
CHEMBL4631
 IC50 7.7 7.1367 20.0 3
Endothelin receptor type B
CHEMBL1785
 IC50 7.22 6.62 60.0 2
Glucagon receptor
CHEMBL4720
 IC50 6.92 6.8133 120.0 3
Oryctolagus cuniculus
CHEMBL374
 Kd 6.6 6.45 251.2 2
Adenylate cyclase type 5
CHEMBL3189
 Kd 6.2 6.15 631.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3017 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 15.0 nM 7.82 Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... 1324321
Endothelin receptor type B IC50 = 20.0 nM 7.7 Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing r... 7636842
Endothelin-1 receptor IC50 = 40.0 nM 7.4 Binding affinity against endothelin A receptor from rabbit renal vascular smooth... 7636842
Endothelin-1 receptor IC50 = 58.0 nM 7.24 Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth m... 9216842
Endothelin receptor type B IC50 = 60.0 nM 7.22 Binding affinity against endothelin B receptor from rabbit renal vascular smooth... 7636842
Endothelin-1 receptor IC50 = 70.0 nM 7.16 Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular ... 7636842
Glucagon receptor IC50 = 120.0 nM 6.92 Inhibition of [125I]glucagon binding towards Glucagon receptor 8691441
Endothelin receptor type B IC50 = 130.0 nM 6.89 Inhibitory concentration was evaluated by measuring the binding affinity at the ... 9216842
Endothelin receptor type B IC50 = 150.0 nM 6.82 Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... 1324321
Glucagon receptor IC50 = 170.0 nM 6.77 Inhibition of [125I]glucagon binding towards Glucagon receptor 8691441
Glucagon receptor IC50 = 180.0 nM 6.75 Inhibition of [125I]glucagon binding towards Glucagon receptor 8691441
Oryctolagus cuniculus Kd = 251.19 nM 6.6 Ability to antagonize endothelin -1 (ET-1) stimulated vasoconstriction in vitro ... 9216842
Oryctolagus cuniculus Kd = 501.19 nM 6.3 Ability to antagonize safrotoxin-6c SRTX-6c stimulated vasoconstriction in vitro... 9216842
Adenylate cyclase type 5 Kd = 630.96 nM 6.2 pA2 value was calculated from dose-response plots generated by using different c... 8691441
Adenylate cyclase type 5 Kd = 707.95 nM 6.15 pA2 value was calculated from dose-response plots generated by using different c... 8691441
Adenylate cyclase type 5 Kd = 794.33 nM 6.1 pA2 value was calculated from dose-response plots generated by using different c... 8691441
Endothelin receptor type B IC50 = 960.0 nM 6.02 Binding affinity measured in CHO cells stably transfected with the human endothe... 7636842

Literature References

PubMed DOI Target Context # Activities
8691441 10.1021/jm960130b Adenylate cyclase type 5 7
8691441 10.1021/jm960130b Glucagon receptor 6
7636842 10.1021/jm00015a003 Endothelin receptor type B 3
9216842 10.1021/jm970161m Oryctolagus cuniculus 2
7636842 10.1021/jm00015a003 Endothelin-1 receptor 2
7636842 10.1021/jm00015a003 Unchecked 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
9216842 10.1021/jm970161m Endothelin-1 receptor 1
9216842 10.1021/jm970161m Endothelin receptor type B 1
9216842 10.1021/jm970161m Rattus norvegicus 1
9216842 10.1021/jm970161m Caco-2 1

Data from ChEMBL 36 via Core Engine