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Compound Detail

CHEMBL5421880

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](NC(=O)CCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421880
Phase Preclinical
Structure Type MOL
InChI Key POYKTLPXZQWHCS-XAIVAONWSA-N
Parent Compound CHEMBL5499491
Active Moiety CHEMBL5499491
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1221.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C63H92F12N20O20
MW 1677.53

Activity Summary

EC50 4 meas. best 8.6
Ki 3 meas. best 10.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 10.04 10.035 0.1 2
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 8.6 8.1775 2.5 4
Neuropeptide Y receptor type 2
CHEMBL4018
 Ki 6.04 6.04 912.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 4 Ki = 0.0912 nM 10.04 Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing... 37773891
Neuropeptide Y receptor type 4 Ki = 0.093 nM 10.03 Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing... 37773891
Neuropeptide Y receptor type 4 EC50 = 2.512 nM 8.6 Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay 37773891
Neuropeptide Y receptor type 4 EC50 = 2.5 nM 8.6 Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay 37773891
Neuropeptide Y receptor type 4 EC50 = 17.38 nM 7.76 Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by... 37773891
Neuropeptide Y receptor type 4 EC50 = 18.0 nM 7.75 Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by... 37773891
Neuropeptide Y receptor type 2 Ki = 912.01 nM 6.04 Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells 37773891

Literature References

PubMed DOI Target Context # Activities
37773891 10.1021/acs.jmedchem.3c01224 Neuropeptide Y receptor type 4 8
37773891 10.1021/acs.jmedchem.3c01224 Neuropeptide Y receptor type 1 2
37773891 10.1021/acs.jmedchem.3c01224 Neuropeptide Y receptor type 2 2
37773891 10.1021/acs.jmedchem.3c01224 Neuropeptide Y receptor type 5 2

Data from ChEMBL 36 via Core Engine