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Compound Detail

CHEMBL461227

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CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461227
Phase Preclinical
Structure Type MOL
InChI Key ASEDTRKYKLTHTA-BOUXLOLZSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.5
MW (Da)
3.28
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.87
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 C20H28N2O
MW 312.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.05

Activity Summary

Ki 6 meas. best 8.68
EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.68 8.58 2.1 4
Kappa-type opioid receptor
CHEMBL237
 Ki 8.25 8.25 5.6 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.0 6.9733 100.0 3
Delta-type opioid receptor
CHEMBL236
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 2.1 nM 8.68 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 2.1 nM 8.68 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 2.1 nM 8.68 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 5.2 nM 8.28 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Kappa-type opioid receptor Ki = 5.6 nM 8.25 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Mu-type opioid receptor EC50 = 100.0 nM 7.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 110.0 nM 6.96 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 110.0 nM 6.96 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Delta-type opioid receptor Ki = 220.0 nM 6.66 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Delta-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine