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Compound Detail

CHEMBL4294418

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CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](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](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294418
Phase Preclinical
Structure Type MOL
InChI Key QTDDOYSPIKOADE-BSUCQFSCSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

2262.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C104H164N32O25
MW 2262.66

Activity Summary

Ki 8 meas. best 8.9
EC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 Ki 8.9 8.895 1.3 2
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 8.7 8.7 2.0 2
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 7.3 7.3 50.0 2
Neuropeptide Y receptor type 5
CHEMBL4561
 EC50 6.4 6.4 398.1 2
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 6.1 6.1 790.0 2
Neuropeptide Y receptor type 1
CHEMBL4777
 Ki 5.9 5.895 1258.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 Ki = 1.259 nM 8.9 Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cel... 30399314
Neuropeptide Y receptor type 2 Ki = 1.3 nM 8.89 Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cel... 30399314
Neuropeptide Y receptor type 2 EC50 = 2.0 nM 8.7 Activation of human Y2R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 2 EC50 = 1.995 nM 8.7 Activation of human Y2R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 4 Ki = 50.0 nM 7.3 Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes afte... 30399314
Neuropeptide Y receptor type 4 Ki = 50.12 nM 7.3 Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes afte... 30399314
Neuropeptide Y receptor type 5 EC50 = 400.0 nM 6.4 Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 5 EC50 = 398.11 nM 6.4 Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isop... 30399314
Neuropeptide Y receptor type 5 Ki = 790.0 nM 6.1 Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 5 Ki = 794.33 nM 6.1 Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 ... 30399314
Neuropeptide Y receptor type 1 Ki = 1258.93 nM 5.9 Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 ... 30399314
Neuropeptide Y receptor type 1 Ki = 1300.0 nM 5.89 Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 ... 30399314

Literature References

PubMed DOI Target Context # Activities
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 1 4
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 2 4
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 4 4
30399314 10.1021/acs.jmedchem.8b01046 Neuropeptide Y receptor type 5 4
30399314 10.1021/acs.jmedchem.8b01046 Unchecked 3

Data from ChEMBL 36 via Core Engine