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Compound Detail

CHEMBL4456247

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CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456247
Phase Preclinical
Structure Type MOL
InChI Key HHGDUTJHZKFJND-IVCMQURDSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

1706.0
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C80H124N26O16
MW 1706.04

Activity Summary

Ki 6 meas. best 9.74
EC50 4 meas. best 8.8
IC50 3 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 9.74 9.2633 0.2 3
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 8.8 8.4075 1.6 4
Neuropeptide Y receptor type 4
CHEMBL4877
 IC50 7.9 7.9 12.6 2
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 6.44 6.44 363.1 1
Neuropeptide Y receptor type 1
CHEMBL4777
 Ki 6.36 6.36 440.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 Ki 6.08 6.08 830.0 1
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 4 Ki = 0.18 nM 9.74 Displacement of [3H]18 from human NPY Y4 receptor expressed in CHO cells co-expr... 27223253
Neuropeptide Y receptor type 4 Ki = 0.45 nM 9.35 Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells... 27223253
Neuropeptide Y receptor type 4 EC50 = 1.6 nM 8.8 Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressin... 27223253
Neuropeptide Y receptor type 4 Ki = 2.0 nM 8.7 Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells... 27223253
Neuropeptide Y receptor type 4 EC50 = 4.6 nM 8.34 Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HE... 27295337
Neuropeptide Y receptor type 4 EC50 = 4.677 nM 8.33 Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HE... 27295337
Neuropeptide Y receptor type 4 EC50 = 6.9 nM 8.16 Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing G... 27223253
Neuropeptide Y receptor type 4 IC50 = 12.59 nM 7.9 Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide... 27295337
Neuropeptide Y receptor type 4 IC50 = 12.7 nM 7.9 Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide... 27295337
Neuropeptide Y receptor type 1 IC50 = 363.08 nM 6.44 Agonist activity at GFP-tagged neuropeptide Y1R (unknown origin) expressed in HE... 27295337
Neuropeptide Y receptor type 1 Ki = 440.0 nM 6.36 Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 ... 27223253
Neuropeptide Y receptor type 2 Ki = 830.0 nM 6.08 Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO c... 27223253
Neuropeptide Y receptor type 5 Ki = 1500.0 nM 5.82 Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human... 27223253

Literature References

PubMed DOI Target Context # Activities
27223253 10.1021/acs.jmedchem.6b00309 Neuropeptide Y receptor type 4 7
27295337 10.1021/acs.jmedchem.6b00310 Neuropeptide Y receptor type 4 5
27223253 10.1021/acs.jmedchem.6b00309 Neuropeptide Y receptor type 1 2
27295337 10.1021/acs.jmedchem.6b00310 Neuropeptide Y receptor type 1 1
27295337 10.1021/acs.jmedchem.6b00310 Unchecked 1
27223253 10.1021/acs.jmedchem.6b00309 Neuropeptide Y receptor type 2 1
27223253 10.1021/acs.jmedchem.6b00309 Neuropeptide Y receptor type 5 1

Data from ChEMBL 36 via Core Engine