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Compound Detail

CHEMBL370029

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

Basic Information

ChEMBL ID CHEMBL370029
Phase Preclinical
Structure Type MOL
InChI Key SIIKUSQIIPEOEA-ZPMCFJSWSA-N
3
Targets
25
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
1.64
ALogP
5
HBA
3
HBD
103.9
PSA (Ų)
0.74
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 C22H28N2O4
MW 384.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.15

Activity Summary

Ki 11 meas. best 10.01
IC50 8 meas. best 8.96
EC50 6 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.01 9.8333 0.1 9
Kappa-type opioid receptor
CHEMBL237
 Ki 9.57 9.57 0.3 1
Mu-type opioid receptor
CHEMBL233
 EC50 9.41 9.0683 0.4 6
Mu-type opioid receptor
CHEMBL233
 IC50 8.96 8.6975 1.1 8
Delta-type opioid receptor
CHEMBL236
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.13 nM 9.89 Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]D... 15808478
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.16 nM 9.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Kappa-type opioid receptor Ki = 0.27 nM 9.57 Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3... 15808478
Mu-type opioid receptor EC50 = 0.39 nM 9.41 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Literature References

PubMed DOI Target Context # Activities
15808478 10.1016/j.bmcl.2005.02.032 Mu-type opioid receptor 1
15808478 10.1016/j.bmcl.2005.02.032 Delta-type opioid receptor 1
15808478 10.1016/j.bmcl.2005.02.032 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine