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Compound Detail

CHEMBL4115660

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NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4115660
Phase Preclinical
Structure Type MOL
InChI Key SIJATVAZXUYZQN-VOQZNFBZSA-N
1
Targets
19
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.46
ALogP
4
HBA
3
HBD
86.8
PSA (Ų)
0.76
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 C22H30N2O3
MW 370.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.00

Activity Summary

IC50 7 meas. best 8.38
Ki 7 meas. best 9.55
EC50 5 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.55 9.55 0.3 7
Mu-type opioid receptor
CHEMBL233
 EC50 8.85 8.85 1.4 5
Mu-type opioid receptor
CHEMBL233
 IC50 8.38 8.38 4.2 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.28 nM 9.55 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor EC50 = 1.4 nM 8.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.4 nM 8.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 1.4 nM 8.85 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 1.4 nM 8.85 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.4 nM 8.85 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 4.2 nM 8.38 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -

Data from ChEMBL 36 via Core Engine