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Compound Detail

CHEMBL4108846

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C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CCN3CC2CCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4108846
Phase Preclinical
Structure Type MOL
InChI Key PXJFQIMTTRRZHS-SXSPYAJSSA-N
1
Targets
24
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.63
ALogP
4
HBA
3
HBD
86.8
PSA (Ų)
0.70
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 C23H30N2O3
MW 382.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.32

Activity Summary

IC50 9 meas. best 8.89
Ki 9 meas. best 10.01
EC50 6 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.01 9.9711 0.1 9
Mu-type opioid receptor
CHEMBL233
 EC50 9.28 9.0133 0.5 6
Mu-type opioid receptor
CHEMBL233
 IC50 8.89 8.7422 1.3 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.11 nM 9.96 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 0.53 nM 9.28 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.1 nM 8.96 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 1.1 nM 8.96 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 2.0 nM 8.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 2.0 nM 8.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 2.0 nM 8.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine