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Compound Detail

CHEMBL5420881

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Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420881
Phase Preclinical
Structure Type MOL
InChI Key HDESYZHTQAEDLX-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.95
ALogP
5
HBA
1
HBD
80.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4
MW 369.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

EC50 8 meas. best 10.79
Kd 1 meas. best 7.51
Ki 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 10.79 10.79 0.0 1
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 10.51 8.1033 0.0 3
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 10.32 10.32 0.0 1
Neuropeptide Y receptor type 4
CHEMBL4105736
 EC50 10.15 10.15 0.1 1
Neuropeptide Y receptor type 4
CHEMBL4827
 EC50 9.51 9.51 0.3 1
Neuropeptide Y receptor type 5
CHEMBL4561
 EC50 8.73 8.73 1.9 1
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 8.36 8.36 4.4 1
Neuropeptide Y receptor type 4
CHEMBL4877
 Kd 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 EC50 = 0.0163 nM 10.79 Positive allosteric modulation of YFP tagged human Y2 receptor transfected with ... 37339079
Neuropeptide Y receptor type 4 EC50 = 0.0307 nM 10.51 Positive allosteric modulation of YFP tagged human Y4 receptor transfected with ... 37339079
Neuropeptide Y receptor type 1 EC50 = 0.0476 nM 10.32 Positive allosteric modulation of YFP tagged human Y1 receptor transfected with ... 37339079
Neuropeptide Y receptor type 4 EC50 = 0.07 nM 10.15 Positive allosteric modulation of mouse Y4 receptor transfected with COS-7 cells... 37339079
Neuropeptide Y receptor type 4 EC50 = 0.31 nM 9.51 Positive allosteric modulation of rat Y4 receptor transfected with COS-7 cells a... 37339079
Neuropeptide Y receptor type 5 EC50 = 1.88 nM 8.73 Positive allosteric modulation of YFP tagged human Y5 receptor transfected with ... 37339079
Neuropeptide Y receptor type 4 Ki = 4.4 nM 8.36 Displacement of K22-[TAMRA]-Nle-17,30-PP from human Nluc-tagged Y4R transfected ... 37339079
Neuropeptide Y receptor type 4 Kd = 31.0 nM 7.51 Displacement of K22-[TAMRA]-Nle-17,30-PP from human Nluc-Y4R transfected with CO... 37339079
Neuropeptide Y receptor type 4 EC50 = 125.0 nM 6.9 Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells... 37339079
Neuropeptide Y receptor type 4 EC50 = 125.89 nM 6.9 Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells... 37339079

Literature References

PubMed DOI Target Context # Activities
37339079 10.1021/acs.jmedchem.3c00383 Neuropeptide Y receptor type 4 20
37339079 10.1021/acs.jmedchem.3c00383 Neuropeptide Y receptor type 1 2
37339079 10.1021/acs.jmedchem.3c00383 Neuropeptide Y receptor type 2 2
37339079 10.1021/acs.jmedchem.3c00383 Neuropeptide Y receptor type 5 2

Data from ChEMBL 36 via Core Engine