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Compound Detail

CHEMBL5085455

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CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085455
Phase Preclinical
Structure Type MOL
InChI Key GSGQKVJVZLVGIE-MQRRDULVSA-N
5
Targets
10
Activities
1
Assay Types
15
PK Parameters
7
Publications
0
Known Names

Molecular Properties

1152.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H77N15O12
MW 1152.32

Activity Summary

EC50 10 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 7.41 7.41 38.9 2
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 7.3 7.3 49.8 2
Mu-type opioid receptor
CHEMBL233
 EC50 7.03 7.03 93.3 2
Delta-type opioid receptor
CHEMBL236
 EC50 6.26 6.26 546.0 2
Neuropeptide FF receptor 1
CHEMBL5951
 EC50 6.24 6.24 575.4 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 555.07 ng.hr.mL-1 Mus musculus
AUC 230.06 ng.hr.mL-1 Mus musculus
CL 30.0 mL.min-1.kg-1 Mus musculus
CL 130.0 mL.min-1.kg-1 Mus musculus
Cmax 4396.35 nM Mus musculus
Cmax 186.32 nM Mus musculus
F 43.8 % Mus musculus
MRT 0.08333 hr Mus musculus
MRT 4.647 hr Mus musculus
T1/2 0.7567 hr Mus musculus
T1/2 0.4683 hr Mus musculus
T1/2 3.132 hr Mus musculus
Tmax 0.01667 hr Mus musculus
Vd 1.2 L.kg-1 Mus musculus
Vd 15.9 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 39.0 nM 7.41 Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Kappa-type opioid receptor EC50 = 38.9 nM 7.41 Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Neuropeptide FF receptor 2 EC50 = 50.12 nM 7.3 Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed... 34465090
Neuropeptide FF receptor 2 EC50 = 49.8 nM 7.3 Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed... 34465090
Mu-type opioid receptor EC50 = 93.5 nM 7.03 Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Mu-type opioid receptor EC50 = 93.33 nM 7.03 Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Delta-type opioid receptor EC50 = 549.54 nM 6.26 Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Delta-type opioid receptor EC50 = 546.0 nM 6.26 Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as... 34465090
Neuropeptide FF receptor 1 EC50 = 575.44 nM 6.24 Agonist activity at NPFF1R (unknown origin) expressed in HEK293-A cells assessed... 34465090
Neuropeptide FF receptor 1 EC50 = 580.0 nM 6.24 Agonist activity at NPFF1R (unknown origin) expressed in HEK293-A cells assessed... 34465090

Literature References

PubMed DOI Target Context # Activities
34465090 10.1021/acs.jmedchem.1c00694 Mus musculus 44
34465090 10.1021/acs.jmedchem.1c00694 ADMET 26
34465090 10.1021/acs.jmedchem.1c00694 Kappa-type opioid receptor 4
34465090 10.1021/acs.jmedchem.1c00694 Mu-type opioid receptor 3
34465090 10.1021/acs.jmedchem.1c00694 Delta-type opioid receptor 3
34465090 10.1021/acs.jmedchem.1c00694 Neuropeptide FF receptor 1 3
34465090 10.1021/acs.jmedchem.1c00694 Neuropeptide FF receptor 2 3

Data from ChEMBL 36 via Core Engine