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Compound Detail

CHEMBL3919938

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C[C@@]12CCCCC[C@@H](Cc3ccc(C(N)=O)cc31)[C@@H]2N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919938
Phase Preclinical
Structure Type MOL
InChI Key RCBJWIIGHMFUGM-YLQAJVPDSA-N
1
Targets
24
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.51
ALogP
2
HBA
2
HBD
69.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O
MW 272.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.80

Activity Summary

EC50 8 meas. best 7.39
IC50 8 meas. best 6.77
Ki 8 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.64 8.58 2.3 8
Mu-type opioid receptor
CHEMBL233
 EC50 7.39 7.3 41.0 8
Mu-type opioid receptor
CHEMBL233
 IC50 6.77 6.77 170.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 2.3 nM 8.64 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 2.3 nM 8.64 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 2.3 nM 8.64 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 2.3 nM 8.64 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 3.0 nM 8.52 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 3.0 nM 8.52 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 3.0 nM 8.52 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 3.0 nM 8.52 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 41.0 nM 7.39 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 41.0 nM 7.39 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 41.0 nM 7.39 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 41.0 nM 7.39 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 62.0 nM 7.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 62.0 nM 7.21 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 62.0 nM 7.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 62.0 nM 7.21 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 170.0 nM 6.77 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 170.0 nM 6.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 170.0 nM 6.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 170.0 nM 6.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine