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Compound Detail

CHEMBL208454

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208454
Phase Preclinical
Structure Type MOL
InChI Key WIEPDHSIJOOHOZ-BDYUSTAISA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.60
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N4O2
MW 466.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.19

Activity Summary

EC50 4 meas. best 9.05
Ki 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 10.0 10.0 0.1 2
Mu-type opioid receptor
CHEMBL270
 Ki 9.52 9.52 0.3 2
Delta-type opioid receptor
CHEMBL236
 EC50 9.05 9.05 0.9 1
Delta-type opioid receptor
CHEMBL3222
 EC50 9.05 9.05 0.9 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.57 7.57 27.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [3H]DPDPE from delta opioid receptor in rat brain 16483774
Delta-type opioid receptor Ki = 0.1 nM 10.0 Binding affinity to rat delta opioid receptor 22695132
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]DAMGO from mu opioid receptor in rat brain 16483774
Mu-type opioid receptor Ki = 0.3 nM 9.52 Binding affinity to rat mu opioid receptor 22695132
Delta-type opioid receptor EC50 = 0.9 nM 9.05 Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S bindin... 16483774
Delta-type opioid receptor EC50 = 0.9 nM 9.05 Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTP... 22695132
Mu-type opioid receptor EC50 = 27.0 nM 7.57 Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding i... 16483774
Mu-type opioid receptor EC50 = 27.0 nM 7.57 Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgam... 22695132

Literature References

PubMed DOI Target Context # Activities
16483774 10.1016/j.bmcl.2006.01.082 Delta-type opioid receptor 2
16483774 10.1016/j.bmcl.2006.01.082 Mu-type opioid receptor 2
22695132 10.1016/j.bmcl.2012.05.042 Delta-type opioid receptor 2
22695132 10.1016/j.bmcl.2012.05.042 Mu-type opioid receptor 2
16483774 10.1016/j.bmcl.2006.01.082 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine