Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3954177

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1CCC(=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954177
Phase Preclinical
Structure Type MOL
InChI Key WXCUTWYVZVSZGP-SVMVAKDDSA-N
1
Targets
16
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
2.53
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.86
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 C22H28N2O3
MW 368.48
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.88

Activity Summary

IC50 6 meas. best 8.96
Ki 6 meas. best 10.01
EC50 4 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.01 10.01 0.1 6
Mu-type opioid receptor
CHEMBL233
 EC50 9.41 9.41 0.4 4
Mu-type opioid receptor
CHEMBL233
 IC50 8.96 8.96 1.1 6

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 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
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 = 0.097 nM 10.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.39 nM 9.41 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 0.39 nM 9.41 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.39 nM 9.41 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.39 nM 9.41 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine