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Compound Detail

CHEMBL511645

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NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511645
Phase Preclinical
Structure Type MOL
InChI Key NWIALXFYKPFWTR-PVFUSPOPSA-N
3
Targets
27
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
1.44
ALogP
5
HBA
4
HBD
107.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O4
MW 386.49
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.24

Activity Summary

Ki 10 meas. best 10.14
IC50 9 meas. best 8.42
EC50 8 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.14 10.0175 0.1 8
Kappa-type opioid receptor
CHEMBL237
 Ki 9.47 9.47 0.3 1
Mu-type opioid receptor
CHEMBL233
 EC50 9.07 9.02 0.9 6
Kappa-type opioid receptor
CHEMBL237
 EC50 8.57 8.57 2.7 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.43 8.43 3.7 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.42 8.3913 3.8 8
Delta-type opioid receptor
CHEMBL236
 Ki 8.41 8.41 3.9 1
Delta-type opioid receptor
CHEMBL236
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.072 nM 10.14 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Kappa-type opioid receptor Ki = 0.34 nM 9.47 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Mu-type opioid receptor EC50 = 0.86 nM 9.07 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 19282177
Mu-type opioid receptor EC50 = 0.98 nM 9.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.98 nM 9.01 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 0.98 nM 9.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.98 nM 9.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.98 nM 9.01 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Kappa-type opioid receptor EC50 = 2.7 nM 8.57 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 19282177
Delta-type opioid receptor EC50 = 3.7 nM 8.43 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 19282177
Mu-type opioid receptor IC50 = 3.8 nM 8.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 3.8 nM 8.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 3.8 nM 8.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Literature References

PubMed DOI Target Context # Activities
19282177 10.1016/j.bmcl.2009.02.078 Mu-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Kappa-type opioid receptor 4
19282177 10.1016/j.bmcl.2009.02.078 Unchecked 2

Data from ChEMBL 36 via Core Engine