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Compound Detail

CHEMBL120758

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120758
Phase Preclinical
Structure Type BOTH
InChI Key KHMNQJDESQDVPF-FKBYEOEOSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
1.08
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.16

Activity Summary

IC50 4 meas. best 8.63
Ki 4 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.92 9.92 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.92 9.92 0.1 1
Cavia porcellus
CHEMBL369
 IC50 8.63 8.63 2.3 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.63 8.63 2.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.27 7.27 53.2 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.27 7.27 53.2 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.95 6.95 113.0 1
Mus musculus
CHEMBL375
 IC50 6.95 6.95 113.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.12 nM 9.92 Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radiolig... 15214786
Mu-type opioid receptor Ki = 0.12 nM 9.92 Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) 24613457
Cavia porcellus IC50 = 2.33 nM 8.63 In vitro inhibitory concentration against electrically induced twitches in guine... 15214786
Mu-type opioid receptor IC50 = 2.33 nM 8.63 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 24613457
Delta-type opioid receptor Ki = 53.2 nM 7.27 Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radio... 15214786
Delta-type opioid receptor Ki = 53.2 nM 7.27 Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) 24613457
Mus musculus IC50 = 113.0 nM 6.95 In vitro inhibitory concentration against electrically induced twitches in mouse... 15214786
Delta-type opioid receptor IC50 = 113.0 nM 6.95 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 24613457

Literature References

PubMed DOI Target Context # Activities
24613457 10.1016/j.bmc.2014.02.015 Mu-type opioid receptor 2
24613457 10.1016/j.bmc.2014.02.015 Delta-type opioid receptor 2
15214786 10.1021/jm030649p Mu-type opioid receptor 1
15214786 10.1021/jm030649p Delta-type opioid receptor 1
15214786 10.1021/jm030649p Opioid receptors; mu & delta 1
15214786 10.1021/jm030649p Cavia porcellus 1
15214786 10.1021/jm030649p Mus musculus 1
24613457 10.1016/j.bmc.2014.02.015 Unchecked 1

Data from ChEMBL 36 via Core Engine