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Compound Detail

CHEMBL205049

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Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205049
Phase Preclinical
Structure Type MOL
InChI Key ORFHSHFAWAJFLG-GMAHTHKFSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.42
ALogP
4
HBA
3
HBD
118.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N5O2
MW 445.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

EC50 4 meas. best 8.05
Ki 4 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.89 9.89 0.1 2
Mu-type opioid receptor
CHEMBL233
 EC50 8.05 8.05 9.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 8.05 8.05 9.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.85 7.85 14.0 2
Delta-type opioid receptor
CHEMBL236
 EC50 6.87 6.87 135.0 1
Delta-type opioid receptor
CHEMBL3222
 EC50 6.87 6.87 135.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.13 nM 9.89 Displacement of [3H]DAMGO from mu opioid receptor in rat brain 16483774
Mu-type opioid receptor Ki = 0.13 nM 9.89 Binding affinity to rat mu opioid receptor 22695132
Mu-type opioid receptor EC50 = 9.0 nM 8.05 Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding i... 16483774
Mu-type opioid receptor EC50 = 9.0 nM 8.05 Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgam... 22695132
Delta-type opioid receptor Ki = 14.0 nM 7.85 Displacement of [3H]DPDPE from delta opioid receptor in rat brain 16483774
Delta-type opioid receptor Ki = 14.0 nM 7.85 Binding affinity to rat delta opioid receptor 22695132
Delta-type opioid receptor EC50 = 135.0 nM 6.87 Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S bindin... 16483774
Delta-type opioid receptor EC50 = 135.0 nM 6.87 Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTP... 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 Mu-type opioid receptor 2
22695132 10.1016/j.bmcl.2012.05.042 Delta-type opioid receptor 2
16483774 10.1016/j.bmcl.2006.01.082 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine