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Compound Detail

CHEMBL332347

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NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332347
Phase Preclinical
Structure Type MOL
InChI Key KUWBXRGRMQZCSS-HSZRJFAPSA-N
3
Targets
26
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.38
ALogP
4
HBA
5
HBD
142.8
PSA (Ų)
0.17
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O3
MW 473.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.02

Activity Summary

Ki 16 meas. best 9.0
IC50 6 meas. best 8.44
EC50 2 meas. best 6.95
Kd 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 1
CHEMBL4777
 Ki 9.0 8.4558 1.0 12
Neuropeptide Y receptor type 1
CHEMBL4777
 Kd 8.68 8.68 2.1 1
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 8.44 8.1017 3.6 6
Neuropeptide FF receptor 1
CHEMBL5951
 Ki 7.92 7.835 12.0 2
Neuropeptide FF receptor 1
CHEMBL5951
 Kd 7.68 7.68 20.9 1
Neuropeptide FF receptor 2
CHEMBL5952
 Ki 7.08 6.84 84.0 2
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 6.95 6.79 113.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 1 Ki = 1.0 nM 9.0 Displacement of (R)-Na-Diphenylacetyl-Nomega[2-([2,3-3H]-propionylamino)ethyl]am... 26466164
Neuropeptide Y receptor type 1 Ki = 1.3 nM 8.89 Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed... 24074877
Neuropeptide Y receptor type 1 Ki = 1.3 nM 8.89 Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells 21493077
Neuropeptide Y receptor type 1 Ki = 1.3 nM 8.89 Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells 20688523
Neuropeptide Y receptor type 1 Ki = 1.3 nM 8.89 Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human S... 18851917
Neuropeptide Y receptor type 1 Ki = 1.5 nM 8.82 Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand bi... 26466164
Neuropeptide Y receptor type 1 Ki = 1.5 nM 8.82 Displacement of [3H]propionyl-pNPY from NPY1R in HEL cells after 60 to 90 mins b... 26466164
Neuropeptide Y receptor type 1 Ki = 1.5 nM 8.82 Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cell... 19053784
Neuropeptide Y receptor type 1 Ki = 2.0 nM 8.7 Displacement of [3H]propionyl-pNPY from neuropeptide Y1 receptor in human SK-N-M... 19053784
Neuropeptide Y receptor type 1 Kd = 2.1 nM 8.68 Binding affinity to NPY1R in human SK-N-MC cells after 2 hrs by liquid scintilla... 26466164
Neuropeptide Y receptor type 1 IC50 = 3.631 nM 8.44 Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cell... 19053784
Neuropeptide Y receptor type 1 IC50 = 3.981 nM 8.4 Displacement of (R)-Na-Diphenylacetyl-Nomega[2-([2,3-3H]-propionylamino)ethyl]am... 26466164
Neuropeptide Y receptor type 1 Ki = 5.1 nM 8.29 Displacement of radiolabeled NPY from human Y1R expressed in human SK-N-MC cells 21493077
Neuropeptide Y receptor type 1 IC50 = 8.8 nM 8.06 Inhibition of neuropeptide Y1 receptor in human SK-N-MC cells after 60 mins by s... 19916528
Neuropeptide Y receptor type 1 IC50 = 10.23 nM 7.99 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 11.75 nM 7.93 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide FF receptor 1 Ki = 12.0 nM 7.92 Binding affinity to human NPFF1 receptor expressed in CHO cells 26466164
Neuropeptide Y receptor type 1 Ki = 14.9 nM 7.83 Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor... 11814801
Neuropeptide Y receptor type 1 IC50 = 16.22 nM 7.79 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide FF receptor 1 Ki = 18.0 nM 7.75 Displacement of [3H]NPVF from human NPFF1 expressed in CHO cells by radioligand ... 26466164

Literature References

PubMed DOI Target Context # Activities
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide Y receptor type 1 11
22708927 10.1021/jm300535s Neuropeptide FF receptor 1 5
22708927 10.1021/jm300535s Neuropeptide FF receptor 2 4
19053784 10.1021/jm801018u Neuropeptide Y receptor type 1 3
21493077 10.1016/j.bmc.2011.03.045 Neuropeptide Y receptor type 1 3
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide FF receptor 2 2
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide FF receptor 1 2
18851917 10.1016/j.bmc.2008.09.033 Neuropeptide Y receptor type 1 2
24074877 10.1016/j.bmc.2013.08.065 Neuropeptide Y receptor type 1 2
20688523 10.1016/j.bmc.2010.07.028 Neuropeptide Y receptor type 1 2
24074877 10.1016/j.bmc.2013.08.065 Neuropeptide Y receptor type 4 2
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide Y receptor type 5 1
9371234 10.1021/jm970512x Neuropeptide Y receptor type 1 1
24074877 10.1016/j.bmc.2013.08.065 Neuropeptide Y receptor type 2 1
24074877 10.1016/j.bmc.2013.08.065 Neuropeptide Y receptor type 5 1
20688523 10.1016/j.bmc.2010.07.028 No relevant target 1
19916528 10.1021/np900287e Neuropeptide Y receptor type 1 1
11814801 10.1016/s0960-894x(01)00761-2 Neuropeptide Y receptor type 1 1
9371234 10.1021/jm970512x Neuropeptide Y receptor type 5 1
9371234 10.1021/jm970512x Neuropeptide Y receptor type 4 1

Data from ChEMBL 36 via Core Engine