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Compound Detail

CHEMBL508974

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

Basic Information

ChEMBL ID CHEMBL508974
Phase Preclinical
Structure Type MOL
InChI Key DLLWIQHESQBDLY-AREMUKBSSA-N
2
Targets
19
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
2.28
ALogP
6
HBA
6
HBD
184.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N6O6
MW 602.69
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.39

Activity Summary

IC50 10 meas. best 10.3
Ki 9 meas. best 10.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 1
CHEMBL4777
 Ki 10.43 9.8375 0.0 8
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 10.3 9.545 0.1 10
Neuropeptide FF receptor 1
CHEMBL5951
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 1 Ki = 0.037 nM 10.43 Displacement of (R)-Na-Diphenylacetyl-Nomega[2-([2,3-3H]-propionylamino)ethyl]am... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.05012 nM 10.3 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.05012 nM 10.3 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 Ki = 0.06 nM 10.22 Displacement of [3H]propionyl-pNPY from NPY1R (unknown origin) 26466164
Neuropeptide Y receptor type 1 IC50 = 0.0631 nM 10.2 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 Ki = 0.1 nM 10.0 Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cell... 19053784
Neuropeptide Y receptor type 1 Ki = 0.12 nM 9.92 Displacement of [3H]propionyl-pNPY from NPY1R in human HEL cells preincubated fo... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.1259 nM 9.9 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.1514 nM 9.82 Displacement of (R)-Na-Diphenylacetyl-Nomega[2-([2,3-3H]-propionylamino)ethyl]am... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.1698 nM 9.77 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 Ki = 0.21 nM 9.68 Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand bi... 26466164
Neuropeptide Y receptor type 1 Ki = 0.28 nM 9.55 Displacement of [3H]propionyl-pNPY from NPY1R in human SK-N-MC cells compound tr... 26466164
Neuropeptide Y receptor type 1 Ki = 0.3 nM 9.52 Displacement of [3H]propionyl-pNPY from NPY1R in HEL cells after 60 to 90 mins b... 26466164
Neuropeptide Y receptor type 1 Ki = 0.42 nM 9.38 Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand bi... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.4266 nM 9.37 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 0.7079 nM 9.15 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 2.754 nM 8.56 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM ... 26466164
Neuropeptide Y receptor type 1 IC50 = 8.24 nM 8.08 Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 300 nM... 26466164
Neuropeptide FF receptor 1 Ki = 1100.0 nM 5.96 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 22
19053784 10.1021/jm801018u Neuropeptide Y receptor type 1 1
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide Y receptor type 2 1
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide Y receptor type 4 1
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide Y receptor type 5 1
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide FF receptor 1 1
26466164 10.1021/acs.jmedchem.5b00925 Neuropeptide FF receptor 2 1
26466164 10.1021/acs.jmedchem.5b00925 No relevant target 1

Data from ChEMBL 36 via Core Engine