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Compound Detail

CHEMBL4649711

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CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)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 CHEMBL4649711
Phase Preclinical
Structure Type MOL
InChI Key UQTCOSRFOINFNG-FSJACQRISA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

925.1
MW (Da)
-3.04
ALogP
12
HBA
18
HBD
440.8
PSA (Ų)
0.02
QED
3
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H68N16O8
MW 925.11
Aromatic Rings 2
Heavy Atoms 66
NP-Likeness 0.18

Activity Summary

EC50 6 meas. best 7.42
Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 4
CHEMBL4877
 Ki 8.7 8.695 2.0 2
Neuropeptide Y receptor type 4
CHEMBL4877
 EC50 7.42 7.235 38.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 4 Ki = 2.0 nM 8.7 Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... 32614182
Neuropeptide Y receptor type 4 Ki = 2.042 nM 8.69 Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... 32614182
Neuropeptide Y receptor type 4 EC50 = 38.02 nM 7.42 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 38.0 nM 7.42 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 51.29 nM 7.29 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 51.0 nM 7.29 Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... 32614182
Neuropeptide Y receptor type 4 EC50 = 100.0 nM 7.0 Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-... 32614182
Neuropeptide Y receptor type 4 EC50 = 102.33 nM 6.99 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