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Compound Detail

CHEMBL5396128

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CCC(=O)N[C@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.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 CHEMBL5396128
Phase Preclinical
Structure Type MOL
InChI Key ZLDZQAMPUPORQT-JOGMTIBBSA-N
Parent Compound CHEMBL5498767
Active Moiety CHEMBL5498767
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1192.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H88F9N19O18
MW 1534.46

Activity Summary

EC50 6 meas. best 9.71
Ki 2 meas. best 9.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 9.97 9.965 0.1 2
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 9.71 8.4883 0.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 4 Ki = 0.1072 nM 9.97 Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing... 37773891
Neuropeptide Y receptor type 4 Ki = 0.11 nM 9.96 Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing... 37773891
Neuropeptide Y receptor type 4 EC50 = 0.195 nM 9.71 Agonist activity at human Y4R expressed in HEK293T cells incubated for 60 mins b... 37773891
Neuropeptide Y receptor type 4 EC50 = 0.2 nM 9.7 Agonist activity at human Y4R expressed in HEK293T cells incubated for 60 mins b... 37773891
Neuropeptide Y receptor type 4 EC50 = 8.128 nM 8.09 Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay 37773891
Neuropeptide Y receptor type 4 EC50 = 8.1 nM 8.09 Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay 37773891
Neuropeptide Y receptor type 4 EC50 = 19.95 nM 7.7 Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by... 37773891
Neuropeptide Y receptor type 4 EC50 = 23.0 nM 7.64 Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by... 37773891

Literature References

PubMed DOI Target Context # Activities
37773891 10.1021/acs.jmedchem.3c01224 Neuropeptide Y receptor type 4 11
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