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Compound Detail

CHEMBL611687

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611687
Phase Preclinical
Structure Type MOL
InChI Key AYGOLJCOJMGZAR-ILWKUFEGSA-N
6
Targets
7
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.59
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2
MW 320.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.37

Activity Summary

Ki 4 meas. best 8.1
IC50 2 meas. best 7.17
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.1 8.1 8.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.89 7.89 13.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.18 7.18 66.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.17 7.17 67.7 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.82 6.82 152.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.22 6.22 595.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - -
Ke - - Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 8.0 nM 8.1 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Mu-type opioid receptor Ki = 13.0 nM 7.89 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Kappa-type opioid receptor Ki = 66.0 nM 7.18 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Mu-type opioid receptor IC50 = 67.7 nM 7.17 Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... 14998329
Delta-type opioid receptor IC50 = 152.0 nM 6.82 Inhibitory concentration required for 50 percent inhibition of opioid receptor d... 14998329
Delta-type opioid receptor Ki = 595.0 nM 6.22 Apparent antagonist activity determined by measuring the ability to inhibit stim... 14998329
Mu-type opioid receptor EC50 = 3000.0 nM 5.52 Agonistic activity towards Opioid receptor mu 1 was determined in [35S]GTP-gamma... 14998329

Literature References

PubMed DOI Target Context # Activities
14998329 10.1021/jm030311v Mu-type opioid receptor 6
14998329 10.1021/jm030311v Delta-type opioid receptor 5
14998329 10.1021/jm030311v Kappa-type opioid receptor 3
14998329 10.1021/jm030311v Mus musculus 2
14998329 10.1021/jm030311v Opioid receptors; mu & delta 1
14998329 10.1021/jm030311v Unchecked 1

Data from ChEMBL 36 via Core Engine