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Compound Detail

CHEMBL4108288

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NC(=O)c1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4108288
Phase Preclinical
Structure Type MOL
InChI Key YFSMHTBENRCTNZ-FIALGKLESA-N
1
Targets
19
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

324.5
MW (Da)
3.25
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.93
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 C21H28N2O
MW 324.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.43

Activity Summary

IC50 7 meas. best 8.82
Ki 7 meas. best 10.0
EC50 5 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.0 10.0 0.1 7
Mu-type opioid receptor
CHEMBL233
 EC50 9.05 9.05 0.9 5
Mu-type opioid receptor
CHEMBL233
 IC50 8.82 8.82 1.5 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.1 nM 10.0 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 0.89 nM 9.05 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.89 nM 9.05 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.89 nM 9.05 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 0.89 nM 9.05 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.89 nM 9.05 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -

Data from ChEMBL 36 via Core Engine