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Compound Detail

CHEMBL512150

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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 CHEMBL512150
Phase Preclinical
Structure Type MOL
InChI Key NWIALXFYKPFWTR-VYOKXSSZSA-N
3
Targets
25
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 9.28
IC50 8 meas. best 7.58
EC50 7 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.28 9.2363 0.5 8
Mu-type opioid receptor
CHEMBL233
 EC50 8.55 8.5433 2.8 6
Kappa-type opioid receptor
CHEMBL237
 EC50 8.41 8.41 3.9 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.05 8.05 9.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.58 7.3613 26.0 8
Delta-type opioid receptor
CHEMBL236
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.52 nM 9.28 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.59 nM 9.23 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.8 nM 8.55 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 2.8 nM 8.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.8 nM 8.55 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 2.8 nM 8.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.8 nM 8.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 3.1 nM 8.51 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 19282177
Kappa-type opioid receptor EC50 = 3.9 nM 8.41 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 19282177
Kappa-type opioid receptor Ki = 9.0 nM 8.05 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Mu-type opioid receptor IC50 = 26.0 nM 7.58 Antagonist activity against human mu opioid receptor expressed in CHO cells asse... 19282177
Mu-type opioid receptor IC50 = 47.0 nM 7.33 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 47.0 nM 7.33 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 47.0 nM 7.33 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 Kappa-type opioid receptor 4
19282177 10.1016/j.bmcl.2009.02.078 Unchecked 2
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine