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Compound Detail

CHEMBL191751

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N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191751
Phase Preclinical
Structure Type BOTH
InChI Key JYOUATXRHWNDDW-YRCZKMHPSA-N
4
Targets
23
Activities
3
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
2.76
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38N4O6
MW 634.73
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.08

Activity Summary

Ki 18 meas. best 9.51
IC50 4 meas. best 8.24
Kd 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.51 9.01 0.3 6
Delta-type opioid receptor
CHEMBL236
 Ki 9.32 8.6525 0.5 4
Delta-type opioid receptor
CHEMBL3222
 Ki 8.91 8.91 1.2 1
Delta-type opioid receptor
CHEMBL3222
 Kd 8.32 8.32 4.8 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.24 8.045 5.8 2
Mu-type opioid receptor
CHEMBL270
 Ki 5.76 5.67 1720.0 7
Mu-type opioid receptor
CHEMBL270
 IC50 5.0 4.82 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 4.8 nM Mus musculus
Ke - - Mus musculus
Ke 2.11 nM -
Ke 2.58 nM -
Ke 2.89 nM -
Ke 5.86 nM -
Ke 2.96 nM -
Ke 4.8 nM -
Ke 5.0 nM Rattus norvegicus
Ke 4.8 nM Mus musculus
Ke 10000.0 nM Cavia porcellus
Ke 4.8 nM Mus musculus
Ke 4.8 nM Mus musculus
Ke 480.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.308 nM 9.51 Tested for binding affinity against delta opioid receptor by displacing [3H]- DS... 8230106
Delta-type opioid receptor Ki = 0.48 nM 9.32 Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neur... 9857087
Delta-type opioid receptor Ki = 1.22 nM 8.91 Binding affinity towards Opioid receptor delta 1 12190304
Delta-type opioid receptor Ki = 1.22 nM 8.91 Tested for binding affinity against delta opioid receptor by displacing [3H]- DS... 8230106
Delta-type opioid receptor Ki = 1.22 nM 8.91 Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]D... 11150177
Delta-type opioid receptor Ki = 1.22 nM 8.91 Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat b... 17228874
Delta-type opioid receptor Ki = 1.22 nM 8.91 Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane 19827750
Delta-type opioid receptor Ki = 1.22 nM 8.91 Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... 22325949
Delta-type opioid receptor Ki = 1.22 nM 8.91 Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes 23932788
Delta-type opioid receptor Kd = 4.786 nM 8.32 Antagonist activity against delta opioid receptor in mouse vas deferens assessed... 19642675
Delta-type opioid receptor IC50 = 5.8 nM 8.24 Binding assay evaluated using DPPE radioligand in CHO cells transfected with mou... 11150176
Delta-type opioid receptor Ki = 6.1 nM 8.21 Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]D... 11150177
Delta-type opioid receptor Ki = 6.76 nM 8.17 Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neur... 9857087
Delta-type opioid receptor IC50 = 14.1 nM 7.85 Inhibitory activity against Opioid receptor delta 1 using [3H]DPDPE 12190304
Mu-type opioid receptor Ki = 1720.0 nM 5.76 Tested for binding affinity against mu opioid receptor fby displacing [3H]- DAMG... 8230106
Mu-type opioid receptor Ki = 1720.0 nM 5.76 Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane 17228874
Mu-type opioid receptor Ki = 1720.0 nM 5.76 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane 19827750
Mu-type opioid receptor Ki = 1720.0 nM 5.76 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... 22325949
Mu-type opioid receptor Ki = 1720.0 nM 5.76 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes 23932788
Mu-type opioid receptor Ki = 3228.0 nM 5.49 Tested for binding affinity against mu opioid receptor fby displacing [3H]- DAMG... 8230106

Literature References

PubMed DOI Target Context # Activities
8230106 10.1021/jm00073a020 Delta-type opioid receptor 10
22325949 10.1016/j.bmcl.2012.01.063 Delta-type opioid receptor 4
8230106 10.1021/jm00073a020 Mu-type opioid receptor 4
12190304 10.1021/jm020290p Delta-type opioid receptor 3
19827750 10.1021/jm9004913 Delta-type opioid receptor 2
9857087 10.1021/jm981011u Mu-type opioid receptor 2
19827750 10.1021/jm9004913 Unchecked 2
19827750 10.1021/jm9004913 Mu-type opioid receptor 2
17228874 10.1021/jm060721u Delta-type opioid receptor 2
17228874 10.1021/jm060721u Mu-type opioid receptor 2
23932788 10.1016/j.bmcl.2013.07.036 Unchecked 2
11150177 10.1021/jm000362h Delta-type opioid receptor 2
23932788 10.1016/j.bmcl.2013.07.036 Delta-type opioid receptor 2
22325949 10.1016/j.bmcl.2012.01.063 Unchecked 2
9857087 10.1021/jm981011u Mus musculus 2
9857087 10.1021/jm981011u Cavia porcellus 2
9857087 10.1021/jm981011u Delta-type opioid receptor 2
11150176 10.1021/jm000345s Mu-type opioid receptor 1
11150177 10.1021/jm000362h Mu-type opioid receptor 1
23932788 10.1016/j.bmcl.2013.07.036 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine