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Compound Detail

CHEMBL1672380

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

Basic Information

ChEMBL ID CHEMBL1672380
Phase Preclinical
Structure Type MOL
InChI Key UMKHUSRDQFQHAK-RNJMTYCLSA-N
5
Targets
16
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
1.16
ALogP
4
HBA
6
HBD
163.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N6O3
MW 482.63
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.14

Activity Summary

EC50 7 meas. best 7.15
Ki 6 meas. best 7.85
IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide FF receptor 1
CHEMBL5951
 Ki 7.85 7.5833 14.0 3
Neuropeptide FF receptor 2
CHEMBL5952
 Ki 7.75 7.4133 18.0 3
Neuropeptide FF receptor 1
CHEMBL5951
 EC50 7.15 6.27 71.0 3
Mas-related G-protein coupled receptor member X1
CHEMBL3341576
 EC50 6.5 6.5 316.2 1
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 6.42 6.375 379.0 2
Neuropeptide FF receptor 1
CHEMBL5951
 IC50 6.39 6.39 410.0 1
Neuropeptide FF receptor 2
CHEMBL5952
 IC50 6.39 6.39 410.0 1
KiSS-1 receptor
CHEMBL5413
 IC50 6.08 6.08 830.0 1
Mas-related G-protein coupled receptor member X1
CHEMBL3341575
 EC50 5.2 5.2 6309.6 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 45.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide FF receptor 1 Ki = 14.0 nM 7.85 Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... 34008968
Neuropeptide FF receptor 2 Ki = 18.0 nM 7.75 Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... 34008968
Neuropeptide FF receptor 1 Ki = 22.0 nM 7.66 Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in ... 23131340
Neuropeptide FF receptor 2 Ki = 43.0 nM 7.37 Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in ... 23131340
Neuropeptide FF receptor 1 Ki = 58.0 nM 7.24 Displacement of [125I]YVP from human NPFFR1 expressed in CHO cells 32673481
Neuropeptide FF receptor 1 EC50 = 71.0 nM 7.15 Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H... 22708927
Neuropeptide FF receptor 2 Ki = 75.0 nM 7.12 Displacement of [125I]Tyr-NPFF from human NPFFR2 expressed in green monkey Cos-1... 32673481
Mas-related G-protein coupled receptor member X1 EC50 = 316.23 nM 6.5 Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay 25288495
Neuropeptide FF receptor 2 EC50 = 379.0 nM 6.42 Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H... 22708927
Neuropeptide FF receptor 1 IC50 = 410.0 nM 6.39 Antagonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cell... 30626554
Neuropeptide FF receptor 2 IC50 = 410.0 nM 6.39 Antagonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cell... 30626554
Neuropeptide FF receptor 2 EC50 = 472.0 nM 6.33 Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inosito... 22708927
Neuropeptide FF receptor 1 EC50 = 462.0 nM 6.33 Agonist activity at human NPFF1 receptor F/Y7.35A mutant assessed as [3H]inosito... 22708927
KiSS-1 receptor IC50 = 830.0 nM 6.08 Displacement of [125I]kisspeptin-15 from GPR54 24900254
Neuropeptide FF receptor 1 EC50 = 4700.0 nM 5.33 Antagonist activity at human NPFFR1 expressed in CHO cells assessed as reversal ... 32673481
Mas-related G-protein coupled receptor member X1 EC50 = 6309.57 nM 5.2 Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay 25288495

Literature References

PubMed DOI Target Context # Activities
22708927 10.1021/jm300535s Neuropeptide FF receptor 1 5
22708927 10.1021/jm300535s Neuropeptide FF receptor 2 4
23131340 10.1016/j.bmcl.2012.10.049 Neuropeptide FF receptor 2 3
23131340 10.1016/j.bmcl.2012.10.049 Neuropeptide FF receptor 1 3
25288495 10.1016/j.bmc.2014.09.025 Mas-related G-protein coupled receptor member X1 3
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 1 2
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 2 2
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 1 2
24900254 10.1021/ml1002053 KiSS-1 receptor 2
30626554 10.1016/j.bmc.2019.01.003 Neuropeptide FF receptor 2 2
22909119 10.1021/jm300760m Neuropeptide FF receptor 2 2
30626554 10.1016/j.bmc.2019.01.003 N2a 1
30626554 10.1016/j.bmc.2019.01.003 Mus musculus 1
34008968 10.1021/acs.jmedchem.1c00256 Neuropeptide FF receptor 1 1
34008968 10.1021/acs.jmedchem.1c00256 Neuropeptide FF receptor 2 1
34008968 10.1021/acs.jmedchem.1c00256 Unchecked 1
34008968 10.1021/acs.jmedchem.1c00256 Mus musculus 1
34008968 10.1021/acs.jmedchem.1c00256 Syrian golden hamster 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1

Data from ChEMBL 36 via Core Engine