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Compound Detail

CHEMBL4114055

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NC(=O)c1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114055
Phase Preclinical
Structure Type MOL
InChI Key GIZYPGRXWUVSHP-KXBOQVSUSA-N
1
Targets
19
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

Molecule Type Small molecule
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 0.44

Activity Summary

IC50 7 meas. best 8.11
Ki 7 meas. best 10.01
EC50 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.01 10.01 0.1 7
Mu-type opioid receptor
CHEMBL233
 EC50 8.6 8.6 2.5 5
Mu-type opioid receptor
CHEMBL233
 IC50 8.11 8.11 7.8 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.098 nM 10.01 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 2.5 nM 8.6 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.5 nM 8.6 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.5 nM 8.6 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 2.5 nM 8.6 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.5 nM 8.6 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 7.8 nM 8.11 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -

Data from ChEMBL 36 via Core Engine