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Compound Detail

CHEMBL4642752

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

Basic Information

ChEMBL ID CHEMBL4642752
Phase Preclinical
Structure Type MOL
InChI Key JCRVCNMDDFQPJX-IRGGMKSGSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

804.0
MW (Da)
-3.30
ALogP
10
HBA
16
HBD
394.5
PSA (Ų)
0.02
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H61N15O7
MW 803.97
Aromatic Rings 1
Heavy Atoms 57
NP-Likeness 0.14

Activity Summary

EC50 6 meas. best 6.29
Ki 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 7.85 7.81 14.1 2
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 6.29 6.0367 510.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 4 Ki = 14.13 nM 7.85 Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... 32614182
Neuropeptide Y receptor type 4 Ki = 17.0 nM 7.77 Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... 32614182
Neuropeptide Y receptor type 4 EC50 = 512.86 nM 6.29 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 510.0 nM 6.29 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 602.56 nM 6.22 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 600.0 nM 6.22 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 2511.89 nM 5.6 Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-... 32614182
Neuropeptide Y receptor type 4 EC50 = 2500.0 nM 5.6 Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-... 32614182

Literature References

PubMed DOI Target Context # Activities
32614182 10.1021/acs.jmedchem.0c00426 Neuropeptide Y receptor type 4 8
32614182 10.1021/acs.jmedchem.0c00426 Unchecked 3
32614182 10.1021/acs.jmedchem.0c00426 Neuropeptide Y receptor type 1 2
32614182 10.1021/acs.jmedchem.0c00426 Neuropeptide Y receptor type 2 2
32614182 10.1021/acs.jmedchem.0c00426 Neuropeptide Y receptor type 5 2

Data from ChEMBL 36 via Core Engine