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Compound Detail

CHEMBL3958318

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COCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958318
Phase Preclinical
Structure Type MOL
InChI Key DZDGGJQZRLCVQI-JCURWCKSSA-N
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
2.56
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.92
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 C17H25NO2
MW 275.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.17

Activity Summary

EC50 4 meas. best 8.32
IC50 4 meas. best 7.58
Ki 4 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.96 9.96 0.1 4
Mu-type opioid receptor
CHEMBL233
 EC50 8.32 8.32 4.8 4
Mu-type opioid receptor
CHEMBL233
 IC50 7.58 7.58 26.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.11 nM 9.96 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 4.8 nM 8.32 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 4.8 nM 8.32 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 4.8 nM 8.32 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 4.8 nM 8.32 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 26.0 nM 7.58 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 26.0 nM 7.58 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 26.0 nM 7.58 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 26.0 nM 7.58 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine