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Compound Detail

CHEMBL326770

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NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)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 CHEMBL326770
Phase Preclinical
Structure Type BOTH
InChI Key VVKYIUFJEDANQO-VJANTYMQSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
-2.76
ALogP
7
HBA
8
HBD
249.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39N9O5
MW 545.65
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 0.25

Activity Summary

Ki 6 meas. best 7.81
EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide FF receptor 2
CHEMBL3425
 Ki 7.81 7.705 15.5 2
Unchecked
CHEMBL612545
 Ki 7.81 7.81 15.5 1
Neuropeptide FF receptor 1
CHEMBL4571
 Ki 7.6 7.6 25.0 1
Neuropeptide FF receptor 2
CHEMBL5952
 Ki 7.6 7.6 25.0 1
Neuropeptide FF receptor 1
CHEMBL5951
 Ki 7.4 7.4 40.0 1
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 6.51 6.51 309.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide FF receptor 2 Ki = 15.5 nM 7.81 Binding affinity for NPPF receptor in rat spinal cord membranes using the radiol... 7932576
Unchecked Ki = 15.5 nM 7.81 Displacement of [125I]-1DMe from NPFF receptor in Sprague-Dawley rat dorsal horn... 32673481
Neuropeptide FF receptor 2 Ki = 25.0 nM 7.6 Displacement of [125I]-1DMeNPFF from human NPFFR2 expressed in HEK293 cells incu... 32673481
Neuropeptide FF receptor 1 Ki = 25.0 nM 7.6 Displacement of [125I]-1DMeNPFF from rat NPFFR1 expressed in HEK293 cells incuba... 32673481
Neuropeptide FF receptor 2 Ki = 25.0 nM 7.6 Displacement of [125I]-1DMeNPFF from rat NPFFR2 expressed in HEK293 cells incuba... 32673481
Neuropeptide FF receptor 1 Ki = 40.0 nM 7.4 Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in HEK293 cells incu... 32673481
Neuropeptide FF receptor 2 EC50 = 309.0 nM 6.51 Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition o... 32673481

Literature References

PubMed DOI Target Context # Activities
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 2 3
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 1 2
7932576 10.1021/jm00047a005 Neuropeptide FF receptor 2 1
32673481 10.1021/acs.jmedchem.0c00643 Unchecked 1

Data from ChEMBL 36 via Core Engine