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Compound Detail

CHEMBL6067736

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C[C@H](C1CC1)N1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067736
Phase Preclinical
Structure Type MOL
InChI Key WKSWYCJGHDWJFK-XKWBKWALSA-N
1
Targets
13
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
3.64
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O
MW 338.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.32

Activity Summary

IC50 5 meas. best 8.77
Ki 5 meas. best 10.08
EC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.08 10.08 0.1 5
Mu-type opioid receptor
CHEMBL233
 EC50 8.89 8.89 1.3 3
Mu-type opioid receptor
CHEMBL233
 IC50 8.77 8.77 1.7 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.083 nM 10.08 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.083 nM 10.08 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.083 nM 10.08 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.083 nM 10.08 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.083 nM 10.08 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.3 nM 8.89 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine