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Compound Detail

CHEMBL3946804

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CCCCCCN1CCC(C(=O)N(C)CC)(c2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946804
Phase Preclinical
Structure Type MOL
InChI Key AOOXYUOJIHILLE-UHFFFAOYSA-N
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
3.78
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N2O2
MW 346.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

EC50 4 meas. best 7.7
IC50 4 meas. best 6.47
Ki 4 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.36 8.36 4.4 4
Mu-type opioid receptor
CHEMBL233
 EC50 7.7 7.7 20.0 4
Mu-type opioid receptor
CHEMBL233
 IC50 6.47 6.47 340.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 4.4 nM 8.36 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 4.4 nM 8.36 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 4.4 nM 8.36 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 4.4 nM 8.36 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 20.0 nM 7.7 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 20.0 nM 7.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 20.0 nM 7.7 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 20.0 nM 7.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 340.0 nM 6.47 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 340.0 nM 6.47 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 340.0 nM 6.47 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 340.0 nM 6.47 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine