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Compound Detail

CHEMBL366311

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Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366311
Phase Preclinical
Structure Type MOL
InChI Key MKNJLSBSRYKNIQ-SFTDATJTSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.71
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.60
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 C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

EC50 4 meas. best 6.85
Ki 4 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 8.82 8.82 1.5 2
Delta-type opioid receptor
CHEMBL269
 Ki 7.67 7.665 21.5 2
Mu-type opioid receptor
CHEMBL4354
 EC50 6.85 6.835 142.0 2
Delta-type opioid receptor
CHEMBL3222
 EC50 6.3 6.3 500.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.27 6.27 542.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.5 nM 8.82 Binding affinity for Mu opioid receptor of rat brain 15456245
Mu-type opioid receptor Ki = 1.5 nM 8.82 Displacement of [3H]DAMGO from mu opioid receptor in rat brain 16483774
Delta-type opioid receptor Ki = 21.5 nM 7.67 Binding affinity for delta opioid receptor of rat brain 15456245
Delta-type opioid receptor Ki = 22.0 nM 7.66 Displacement of [3H]DPDPE from delta opioid receptor in rat brain 16483774
Mu-type opioid receptor EC50 = 142.0 nM 6.85 Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding i... 16483774
Mu-type opioid receptor EC50 = 153.0 nM 6.82 Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membrane... 15456245
Delta-type opioid receptor EC50 = 500.0 nM 6.3 Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S bindin... 16483774
Delta-type opioid receptor EC50 = 542.0 nM 6.27 Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... 15456245

Literature References

PubMed DOI Target Context # Activities
15456245 10.1021/jm030548r Delta-type opioid receptor 2
15456245 10.1021/jm030548r Mu-type opioid receptor 2
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
15456245 10.1021/jm030548r Opioid receptors; mu & delta 1
16483774 10.1016/j.bmcl.2006.01.082 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine