Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL407057

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407057
Phase Preclinical
Structure Type BOTH
InChI Key IJHCWGDIGBABKC-GDHOWUIUSA-N
6
Targets
20
Activities
3
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1075.2
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H66N10O13
MW 1075.19

Activity Summary

IC50 11 meas. best 9.1
EC50 5 meas. best 7.09
Ki 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.1 8.885 0.8 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 8.68 8.68 2.1 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.54 6.9 29.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.54 7.54 29.0 2
Mu-type opioid receptor
CHEMBL270
 EC50 7.09 7.09 81.0 2
Delta-type opioid receptor
CHEMBL236
 EC50 6.98 6.97 104.7 2
Mu-type opioid receptor
CHEMBL4354
 IC50 6.66 6.4933 220.0 3
Delta-type opioid receptor
CHEMBL236
 Ki 6.6 6.6 250.0 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 5.5 5.5 3162.3 1
Cholecystokinin receptor type A
CHEMBL1901
 Ki 5.5 5.5 3200.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 5.28 5.28 5200.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 4.94 4.94 11481.5 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 EC50 4.71 4.71 19498.5 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 66.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.79 nM 9.1 Binding affinity towards Cholecystokinin type B receptor was determined in guine... 8831778
Gastrin/cholecystokinin type B receptor Ki = 2.1 nM 8.68 Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 ce... 16686530
Gastrin/cholecystokinin type B receptor IC50 = 2.138 nM 8.67 Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 ce... 16686530
Delta-type opioid receptor IC50 = 29.0 nM 7.54 Binding affinity towards Opioid receptor delta 1 was determined in guinea pig wh... 8831778
Delta-type opioid receptor IC50 = 29.0 nM 7.54 Agonist activity at delta opioid receptor by inhibition of muscle contraction in... 16509592
Delta-type opioid receptor IC50 = 29.0 nM 7.54 Agonist activity at delta opioid receptor assessed as inhibition of electrically... 16686530
Mu-type opioid receptor EC50 = 81.0 nM 7.09 Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in... 16686530
Mu-type opioid receptor EC50 = 81.28 nM 7.09 Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in... 16686530
Delta-type opioid receptor EC50 = 104.71 nM 6.98 Activity against [35S]GTP-gamma-S binding to human delta opioid receptor express... 16686530
Delta-type opioid receptor EC50 = 110.0 nM 6.96 Activity against [35S]GTP-gamma-S binding to human delta opioid receptor express... 16686530
Mu-type opioid receptor IC50 = 220.0 nM 6.66 Agonist activity at mu opioid receptor by inhibition of muscle contraction in el... 16509592
Mu-type opioid receptor IC50 = 220.0 nM 6.66 Agonist activity at mu opioid receptor assessed as inhibition of electrically st... 16686530
Delta-type opioid receptor Ki = 250.0 nM 6.6 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 16686530
Delta-type opioid receptor IC50 = 549.54 nM 6.26 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 16686530
Mu-type opioid receptor IC50 = 700.0 nM 6.16 Binding affinity towards Opioid receptor mu 1 was determined in guinea pig whole... 8831778
Cholecystokinin receptor type A IC50 = 3162.28 nM 5.5 Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in HEK293 ce... 16686530
Cholecystokinin receptor type A Ki = 3200.0 nM 5.5 Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in HEK293 ce... 16686530
Mu-type opioid receptor Ki = 5200.0 nM 5.28 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells 16686530
Mu-type opioid receptor IC50 = 11481.54 nM 4.94 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells 16686530
Gastrin/cholecystokinin type B receptor EC50 = 19498.45 nM 4.71 Antagonist activity at CCK2 receptor expressed in HEK293 cells assessed as accum... 16686530

Literature References

PubMed DOI Target Context # Activities
16686530 10.1021/jm050921q Delta-type opioid receptor 6
16686530 10.1021/jm050921q Mu-type opioid receptor 6
16686530 10.1021/jm050921q Gastrin/cholecystokinin type B receptor 5
16686530 10.1021/jm050921q Cholecystokinin receptor type A 3
16509592 10.1021/jm050851n Cholecystokinin receptor 2
8831778 10.1021/jm960078j Cholecystokinin receptor type A 1
8831778 10.1021/jm960078j Gastrin/cholecystokinin type B receptor 1
8831778 10.1021/jm960078j Mu-type opioid receptor 1
8831778 10.1021/jm960078j Delta-type opioid receptor 1
16509592 10.1021/jm050851n Delta-type opioid receptor 1
16509592 10.1021/jm050851n Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine