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Compound Detail

CHEMBL362991

MORPHICEPTIN
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NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362991
Name MORPHICEPTIN
Phase Preclinical
Structure Type BOTH
InChI Key LSQXZIUREIDSHZ-ZJZGAYNASA-N
4
Targets
10
Activities
3
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
0.46
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H35N5O5
MW 521.62
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.17

Activity Summary

Ki 5 meas. best 7.44
IC50 4 meas. best 7.25
EC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 7.44 7.07 36.4 4
Mu-type opioid receptor
CHEMBL270
 IC50 7.25 7.25 56.6 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.82 6.82 150.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 6.5 6.5 320.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.26 6.26 552.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.13 6.13 741.3 1
Delta-type opioid receptor
CHEMBL3222
 IC50 5.43 5.43 3690.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2783 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 36.39 nM 7.44 Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillati... 26944625
Mu-type opioid receptor IC50 = 56.6 nM 7.25 Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintilla... 22047797
Mu-type opioid receptor Ki = 80.0 nM 7.1 Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... 15857130
Mu-type opioid receptor Ki = 135.0 nM 6.87 Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain 16682191
Mu-type opioid receptor Ki = 135.0 nM 6.87 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 ... 20692738
Mu-type opioid receptor Ki = 150.0 nM 6.82 Binding affinity towards non-selective opiate receptor 12643904
Mu-type opioid receptor IC50 = 320.0 nM 6.5 Inhibitory activity against non-selective opiate receptor 12643904
Mu-type opioid receptor IC50 = 552.0 nM 6.26 In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (... 8384662
Mu-type opioid receptor EC50 = 741.31 nM 6.13 Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobi... 26944625
Delta-type opioid receptor IC50 = 3690.0 nM 5.43 In vitro inhibitory activity against delta opioid receptor using mouse vas defer... 8384662

Literature References

PubMed DOI Target Context # Activities
22047797 10.1016/j.bmc.2011.10.040 Mus musculus 6
26944625 10.1016/j.bmc.2016.02.034 Mu-type opioid receptor 3
20692738 10.1016/j.ejmech.2010.07.022 Unchecked 2
26944625 10.1016/j.bmc.2016.02.034 Kappa-type opioid receptor 2
26944625 10.1016/j.bmc.2016.02.034 Delta-type opioid receptor 2
12643904 10.1016/s0960-894x(03)00082-9 Mu-type opioid receptor 2
16682191 10.1016/j.bmcl.2006.04.063 Delta-type opioid receptor 1
16682191 10.1016/j.bmcl.2006.04.063 Mu-type opioid receptor 1
17200113 10.1074/jbc.m610346200 Cytochrome P450 3A4 1
16682191 10.1016/j.bmcl.2006.04.063 Opioid receptors; mu & delta 1
20692738 10.1016/j.ejmech.2010.07.022 Mu-type opioid receptor 1
22047797 10.1016/j.bmc.2011.10.040 Mu-type opioid receptor 1
22047797 10.1016/j.bmc.2011.10.040 Delta-type opioid receptor 1
22047797 10.1016/j.bmc.2011.10.040 Unchecked 1
22047797 10.1016/j.bmc.2011.10.040 Brain 1
15857130 10.1021/jm049157i Mu-type opioid receptor 1
8384662 10.1021/jm00058a007 Unchecked 1
8384662 10.1021/jm00058a007 Delta-type opioid receptor 1
8384662 10.1021/jm00058a007 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine