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Compound Detail

CHEMBL4449491

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N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449491
Phase Preclinical
Structure Type MOL
InChI Key HFQCMAZSXNBPRQ-LKKGPLLNSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1165.5
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C64H84N12O9
MW 1165.45

Activity Summary

EC50 6 meas. best 6.8
IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 6.8 6.785 158.5 2
Neuropeptide FF receptor 1
CHEMBL5951
 IC50 6.28 6.28 520.0 1
Neuropeptide FF receptor 2
CHEMBL5952
 IC50 6.28 6.28 520.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 5.8 5.775 1584.9 2
Delta-type opioid receptor
CHEMBL236
 EC50 5.7 5.675 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide FF receptor 2 EC50 = 158.49 nM 6.8 Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells a... 30626554
Neuropeptide FF receptor 2 EC50 = 170.0 nM 6.77 Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells a... 30626554
Neuropeptide FF receptor 1 IC50 = 520.0 nM 6.28 Antagonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cell... 30626554
Neuropeptide FF receptor 2 IC50 = 520.0 nM 6.28 Antagonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cell... 30626554
Mu-type opioid receptor EC50 = 1584.89 nM 5.8 Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cel... 30626554
Mu-type opioid receptor EC50 = 1770.0 nM 5.75 Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cel... 30626554
Delta-type opioid receptor EC50 = 1995.26 nM 5.7 Agonist activity at delta-opioid receptor (unknown origin) expressed in HEK293A ... 30626554
Delta-type opioid receptor EC50 = 2240.0 nM 5.65 Agonist activity at delta-opioid receptor (unknown origin) expressed in HEK293A ... 30626554

Literature References

PubMed DOI Target Context # Activities
30626554 10.1016/j.bmc.2019.01.003 Mus musculus 11
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 2 7
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 1 4
30626554 10.1016/j.bmc.2019.01.003 ADMET 4
30626554 10.1016/j.bmc.2019.01.003 Mu-type opioid receptor 3
30626554 10.1016/j.bmc.2019.01.003 Delta-type opioid receptor 3
30626554 10.1016/j.bmc.2019.01.003 Kappa-type opioid receptor 2
30626554 10.1016/j.bmc.2019.01.003 N2a 1

Data from ChEMBL 36 via Core Engine