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Compound Detail

CHEMBL429731

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CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429731
Phase Preclinical
Structure Type BOTH
InChI Key HWYCFZUSOBOBIN-AQJXLSMYSA-N
6
Targets
26
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1081.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H76N14O10
MW 1081.29

Activity Summary

EC50 16 meas. best 8.57
Ki 7 meas. best 10.7
Kd 3 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide FF receptor 2
CHEMBL5952
 Ki 10.7 9.81 0.0 2
Neuropeptide FF receptor 1
CHEMBL5951
 Ki 10.22 10.22 0.1 1
Neuropeptide FF receptor 2
CHEMBL3425
 Ki 9.68 9.68 0.2 1
Neuropeptide FF receptor 2
CHEMBL5952
 Kd 9.68 9.555 0.2 2
Unchecked
CHEMBL612545
 Ki 9.68 9.575 0.2 2
Neuropeptide FF receptor 2
CHEMBL4523416
 Ki 8.96 8.96 1.1 1
Neuropeptide FF receptor 1
CHEMBL5951
 Kd 8.95 8.95 1.1 1
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 8.57 7.3783 2.7 12
Delta-type opioid receptor
CHEMBL236
 EC50 6.92 6.92 121.2 1
Neuropeptide FF receptor 1
CHEMBL5951
 EC50 6.8 6.64 158.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide FF receptor 2 Ki = 0.02 nM 10.7 Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... 34008968
Neuropeptide FF receptor 1 Ki = 0.06 nM 10.22 Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... 34008968
Unchecked Ki = 0.21 nM 9.68 Displacement of [125I][Tyr1]-NPFF from NPFF receptor in rat spinal cord membrane... 32673481
Neuropeptide FF receptor 2 Ki = 0.21 nM 9.68 Binding affinity for NPPF receptor in rat spinal cord membranes using the radiol... 7932576
Neuropeptide FF receptor 2 Kd = 0.21 nM 9.68 Binding affinity to human NPFFR2 32673481
Unchecked Ki = 0.34 nM 9.47 Displacement of [125I]-1DMe from NPFF receptor in Sprague-Dawley rat dorsal horn... 32673481
Neuropeptide FF receptor 2 Kd = 0.37 nM 9.43 Binding affinity to human NPFFR2 expressed in green monkey COS-7 cell membranes ... 32673481
Neuropeptide FF receptor 2 Ki = 1.1 nM 8.96 Displacement of [125I]-1DMeNPFF from mouse NPFF2R receptor by TopCount scintilla... 34008968
Neuropeptide FF receptor 1 Kd = 1.13 nM 8.95 Binding affinity to human NPFFR1 expressed in green monkey COS-7 cell membranes ... 32673481
Neuropeptide FF receptor 2 Ki = 1.2 nM 8.92 Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membrane... 26824643
Neuropeptide FF receptor 2 EC50 = 2.7 nM 8.57 Agonist activity at human NPFF2 receptor H/Q6.69A mutant assessed as [3H]inosito... 22708927
Neuropeptide FF receptor 2 EC50 = 3.16 nM 8.5 Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition o... 32673481
Neuropeptide FF receptor 2 EC50 = 5.6 nM 8.25 Agonist activity at human NPFF2 receptor F5.34A mutant assessed as [3H]inositol ... 22708927
Neuropeptide FF receptor 2 EC50 = 33.0 nM 7.48 Agonist activity at human NPFF2 receptor Y7.33A mutant assessed as [3H]inositol ... 22708927
Neuropeptide FF receptor 2 EC50 = 39.81 nM 7.4 Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells a... 30626554
Neuropeptide FF receptor 2 EC50 = 42.4 nM 7.37 Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed... 34465090
Neuropeptide FF receptor 2 EC50 = 42.66 nM 7.37 Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed... 34465090
Neuropeptide FF receptor 2 EC50 = 78.9 nM 7.1 Agonist activity at NPFF2R (unknown origin) transfected in HEK293 cells co-expre... 38095323
Delta-type opioid receptor EC50 = 121.2 nM 6.92 Agonist activity at NPFF1R (unknown origin) transfected in CHO cells co-expressi... 38095323
Neuropeptide FF receptor 2 EC50 = 119.0 nM 6.92 Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inosito... 22708927

Literature References

PubMed DOI Target Context # Activities
22708927 10.1021/jm300535s Neuropeptide FF receptor 2 21
34465090 10.1021/acs.jmedchem.1c00694 Neuropeptide FF receptor 2 3
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 2 3
34465090 10.1021/acs.jmedchem.1c00694 Neuropeptide FF receptor 1 3
32673481 10.1021/acs.jmedchem.0c00643 Unchecked 2
38095323 10.1021/acs.jmedchem.3c02093 Neuropeptide FF receptor 2 2
38095323 10.1021/acs.jmedchem.3c02093 Delta-type opioid receptor 2
34008968 10.1021/acs.jmedchem.1c00256 Unchecked 2
34008968 10.1021/acs.jmedchem.1c00256 Neuropeptide FF receptor 2 2
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 1 2
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 2 2
32673481 10.1021/acs.jmedchem.0c00643 Mus musculus 1
7932576 10.1021/jm00047a005 Neuropeptide FF receptor 2 1
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 1 1
34008968 10.1021/acs.jmedchem.1c00256 Neuropeptide FF receptor 1 1
26824643 10.1021/acs.jmedchem.5b01495 Neuropeptide FF receptor 2 1
7932576 10.1021/jm00047a005 Mus musculus 1

Data from ChEMBL 36 via Core Engine