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Compound Detail

CHEMBL3911427

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

Basic Information

ChEMBL ID CHEMBL3911427
Phase Preclinical
Structure Type MOL
InChI Key SITDOBWLTOMKHJ-BJOOFOGMSA-N
1
Targets
19
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
1.96
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O2
MW 302.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.48

Activity Summary

IC50 7 meas. best 7.85
Ki 7 meas. best 9.92
EC50 5 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.92 9.92 0.1 7
Mu-type opioid receptor
CHEMBL233
 EC50 8.66 8.66 2.2 5
Mu-type opioid receptor
CHEMBL233
 IC50 7.85 7.85 14.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.12 nM 9.92 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.2 nM 8.66 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.2 nM 8.66 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -

Data from ChEMBL 36 via Core Engine