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Compound Detail

CHEMBL384755

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C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384755
Phase Preclinical
Structure Type BOTH
InChI Key RHMALYOXPBRJBG-CGUXNFSNSA-N
5
Targets
22
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1381.6
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C61H100N22O15
MW 1381.61

Activity Summary

EC50 17 meas. best 9.49
Ki 4 meas. best 9.46
IC50 1 meas. best 9.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 EC50 9.49 8.7186 0.3 7
Nociceptin receptor
CHEMBL2014
 Ki 9.46 9.335 0.3 2
Nociceptin receptor
CHEMBL2014
 IC50 9.45 9.45 0.4 1
Nociceptin receptor
CHEMBL3621
 Ki 9.1 9.07 0.8 2
Nociceptin receptor
CHEMBL3621
 EC50 7.96 7.95 11.0 2
Mus musculus
CHEMBL375
 EC50 7.85 7.7875 14.1 4
Homo sapiens
CHEMBL372
 EC50 7.49 7.49 32.4 1
Nociceptin receptor
CHEMBL4503
 EC50 7.29 6.6433 51.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor EC50 = 0.3236 nM 9.49 Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably express... 11689082
Nociceptin receptor Ki = 0.35 nM 9.46 Binding affinity to human NOP receptor 18624395
Nociceptin receptor IC50 = 0.353 nM 9.45 Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane 11689089
Nociceptin receptor EC50 = 0.5129 nM 9.29 Agonist activity at human NOP receptor expressed in CHO cells assessed as stimul... 33998786
Nociceptin receptor Ki = 0.62 nM 9.21 Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells 18624395
Nociceptin receptor EC50 = 0.78 nM 9.11 Agonist activity at human NOP receptor by [35S]GTPgammaS binding assay 18624395
Nociceptin receptor Ki = 0.7943 nM 9.1 Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 disp... 10956188
Nociceptin receptor Ki = 0.912 nM 9.04 Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes 11689082
Nociceptin receptor EC50 = 1.12 nM 8.95 Efficacy for human ORL1 receptor expressing HEK293 cells 11689089
Nociceptin receptor EC50 = 7.82 nM 8.11 Agonist activity at human NOP receptor expressed in CHO cells assessed as stimul... 18624395
Nociceptin receptor EC50 = 8.318 nM 8.08 Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-e... 32901477
Nociceptin receptor EC50 = 10.0 nM 8.0 Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-e... 32901477
Nociceptin receptor EC50 = 11.0 nM 7.96 Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK p... 21067234
Nociceptin receptor EC50 = 11.48 nM 7.94 Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK p... 21067234
Mus musculus EC50 = 14.13 nM 7.85 Agonistic activity determined by its ability to inhibit the electrically evoked ... 12565930
Mus musculus EC50 = 15.85 nM 7.8 Compound was tested for agonistic activity against electrically evoked contracti... 10956188
Mus musculus EC50 = 17.78 nM 7.75 Tested for apparent affinity on electrically stimulated mouse vas deferens 9191955
Mus musculus EC50 = 17.78 nM 7.75 Agonist effect in the electrically stimulated mouse vas deferens. (CL95%) 9719588
Homo sapiens EC50 = 32.36 nM 7.49 Agonist activity in the electrically stimulated mouse vas deferens 11689082
Nociceptin receptor EC50 = 51.29 nM 7.29 Activity at Wistar rat NOP receptor assessed as inhibition of low-frequency elec... 23768905

Literature References

PubMed DOI Target Context # Activities
16714110 10.1016/j.bmcl.2006.04.086 Nociceptin receptor 6
9191955 10.1021/jm970011b Mus musculus 5
18624395 10.1021/jm800394v Nociceptin receptor 5
32901477 10.1021/acs.jmedchem.9b02057 Nociceptin receptor 5
10956188 10.1021/jm990075h Mus musculus 3
11689082 10.1021/jm010221v Nociceptin receptor 3
12565930 10.1016/s0960-894x(02)01004-1 Mus musculus 3
11689089 10.1021/jm010092i Nociceptin receptor 3
21067234 10.1021/jm101139f Nociceptin receptor 3
33998786 10.1021/acs.jmedchem.0c02062 Nociceptin receptor 2
9719588 10.1021/jm970805q Mus musculus 2
23768905 10.1016/j.bmcl.2013.05.064 Nociceptin receptor 2
33998786 10.1021/acs.jmedchem.0c02062 Unchecked 1
33998786 10.1021/acs.jmedchem.0c02062 Mu-type opioid receptor 1
11689082 10.1021/jm010221v Mus musculus 1
11689082 10.1021/jm010221v Homo sapiens 1
10956188 10.1021/jm990075h Nociceptin receptor 1

Data from ChEMBL 36 via Core Engine