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Compound Detail

CHEMBL3903900

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C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3903900
Phase Preclinical
Structure Type MOL
InChI Key PCGVHHYPMDIXBR-CYFNAFFESA-N
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

312.5
MW (Da)
3.11
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.93
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 C20H28N2O
MW 312.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.71

Activity Summary

EC50 4 meas. best 8.64
IC50 4 meas. best 8.48
Ki 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.0 9.79 0.1 4
Mu-type opioid receptor
CHEMBL233
 EC50 8.64 8.595 2.3 4
Mu-type opioid receptor
CHEMBL233
 IC50 8.48 8.0075 3.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.1 nM 10.0 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.19 nM 9.72 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.19 nM 9.72 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.19 nM 9.72 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.3 nM 8.64 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 2.3 nM 8.64 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 2.3 nM 8.64 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 3.3 nM 8.48 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 3.5 nM 8.46 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 14.0 nM 7.85 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
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 ... -

Data from ChEMBL 36 via Core Engine