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Compound Detail

CHEMBL2170781

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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170781
Phase Preclinical
Structure Type BOTH
InChI Key NCMQVOQOKBIHPA-MHRDGXECSA-N
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

902.1
MW (Da)
3.81
ALogP
8
HBA
9
HBD
256.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H67N9O6
MW 902.15
Aromatic Rings 5
Heavy Atoms 66
NP-Likeness 0.03

Activity Summary

EC50 10 meas. best 8.55
Ki 2 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Growth hormone secretagogue receptor type 1
CHEMBL4616
 EC50 8.55 8.034 2.8 10
Growth hormone secretagogue receptor type 1
CHEMBL4616
 Ki 8.43 8.37 3.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Growth hormone secretagogue receptor type 1 EC50 = 2.8 nM 8.55 Inverse agonist activity at FLAG-tagged human ghrelin receptor Phe119:Tyr mutant... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 3.3 nM 8.48 Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Asp mutant... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 3.4 nM 8.47 Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells usin... 22920150
Growth hormone secretagogue receptor type 1 Ki = 3.7 nM 8.43 Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK... 30543423
Growth hormone secretagogue receptor type 1 EC50 = 3.8 nM 8.42 Inverse agonist activity at FLAG-tagged human ghrelin receptor expressed in COS ... 22920150
Growth hormone secretagogue receptor type 1 Ki = 4.9 nM 8.31 Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 5.5 nM 8.26 Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells as... 30543423
Growth hormone secretagogue receptor type 1 EC50 = 7.2 nM 8.14 Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Thr mutant... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 11.2 nM 7.95 Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Val mutant... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 12.0 nM 7.92 Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells ass... 32882134
Growth hormone secretagogue receptor type 1 EC50 = 29.6 nM 7.53 Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Tyr mutant... 22920150
Growth hormone secretagogue receptor type 1 EC50 = 237.6 nM 6.62 Agonist activity at FLAG-tagged human ghrelin receptor Phe119:Ser mutant express... 22920150

Literature References

PubMed DOI Target Context # Activities
22920150 10.1021/jm300414b Growth hormone secretagogue receptor type 1 25
32882134 10.1021/acs.jmedchem.9b02122 ADMET 9
30543423 10.1021/acs.jmedchem.8b01644 Growth hormone secretagogue receptor type 1 8
22920150 10.1021/jm300414b Rattus norvegicus 3
32882134 10.1021/acs.jmedchem.9b02122 Growth hormone secretagogue receptor type 1 2
32882134 10.1021/acs.jmedchem.9b02122 Mus musculus 1
32882134 10.1021/acs.jmedchem.9b02122 Unchecked 1

Data from ChEMBL 36 via Core Engine