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Compound Detail

CHEMBL4281479

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281479
Phase Preclinical
Structure Type MOL
InChI Key SSJGXNSABQPEKM-SBUIBGKBSA-N
7
Targets
25
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

4310.8
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C194H294N54O58
MW 4310.81

Activity Summary

EC50 16 meas. best 10.0
Ki 8 meas. best 9.9
IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 10.0 10.0 0.1 2
Neuropeptide Y receptor type 1
CHEMBL4777
 Ki 9.9 9.895 0.1 2
Unchecked
CHEMBL612545
 EC50 9.8 9.75 0.2 4
Neuropeptide Y receptor type 2
CHEMBL4018
 Ki 9.6 9.6 0.2 2
Neuropeptide Y receptor type 5
CHEMBL3802
 EC50 9.3 9.3 0.5 2
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 9.3 9.3 0.5 2
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 9.1 9.1 0.8 2
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 9.1 9.1 0.8 2
Neuropeptide Y receptor type 5
CHEMBL4561
 EC50 8.8 8.8 1.6 2
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 8.4 8.4 4.0 2
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 7.92 7.92 12.0 1
Neuropeptide Y receptor type 4
CHEMBL4105736
 EC50 6.1 6.1 790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 1 EC50 = 0.1 nM 10.0 Activation of human Y1R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 1 EC50 = 0.1 nM 10.0 Activation of human Y1R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 1 Ki = 0.1259 nM 9.9 Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 ... 30399314
Neuropeptide Y receptor type 1 Ki = 0.13 nM 9.89 Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 ... 30399314
Unchecked EC50 = 0.16 nM 9.8 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y2R expressed in HEK293 ... 30399314
Unchecked EC50 = 0.1585 nM 9.8 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y2R expressed in HEK293 ... 30399314
Unchecked EC50 = 0.2 nM 9.7 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y1R expressed in HEK293 ... 30399314
Unchecked EC50 = 0.1995 nM 9.7 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y1R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 2 Ki = 0.2512 nM 9.6 Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cel... 30399314
Neuropeptide Y receptor type 2 Ki = 0.25 nM 9.6 Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cel... 30399314
Neuropeptide Y receptor type 5 EC50 = 0.5 nM 9.3 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 5 EC50 = 0.5012 nM 9.3 Displacement of [125I]-PYY(1 to 36 residues) from mouse Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 5 Ki = 0.5012 nM 9.3 Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 5 Ki = 0.5 nM 9.3 Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 4 Ki = 0.7943 nM 9.1 Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes afte... 30399314
Neuropeptide Y receptor type 4 Ki = 0.79 nM 9.1 Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes afte... 30399314
Neuropeptide Y receptor type 2 EC50 = 0.7943 nM 9.1 Activation of human Y2R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 2 EC50 = 0.79 nM 9.1 Activation of human Y2R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 5 EC50 = 1.585 nM 8.8 Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 5 EC50 = 1.6 nM 8.8 Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isop... 30399314

Literature References

PubMed DOI Target Context # Activities
30399314 10.1021/acs.jmedchem.8b01046 Unchecked 7
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 4 6
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 5 6
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 1 4
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 2 4
33449689 10.1021/acs.jmedchem.0c01783 Glucagon-like peptide 1 receptor 1
33449689 10.1021/acs.jmedchem.0c01783 Neuropeptide Y receptor type 2 1
33449689 10.1021/acs.jmedchem.0c01783 Neuropeptide Y receptor type 1 1
33449689 10.1021/acs.jmedchem.0c01783 Glucagon receptor 1

Data from ChEMBL 36 via Core Engine