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Compound Detail

CHEMBL2112732

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Oc1ccc2c3c1OC1[C@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112732
Phase Preclinical
Structure Type MOL
InChI Key LLYKFTJDMLXUDK-XVMPFKDUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
3.54
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO4
MW 433.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.35

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.7 8.7 2.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 8.62 8.62 2.4 2
Delta-type opioid receptor
CHEMBL236
 IC50 8.54 8.54 2.9 2
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 8.47 8.47 3.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 2.0 nM 8.7 Tested for the binding affinity against the Kappa opioid receptor in guinea pig ... 7996538
Kappa-type opioid receptor IC50 = 2.0 nM 8.7 Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 ra... 7853350
Mu-type opioid receptor IC50 = 2.4 nM 8.62 Tested for the binding affinity against the Mu opioid receptor in guinea pig bra... 7996538
Mu-type opioid receptor IC50 = 2.4 nM 8.62 Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]-... 7853350
Delta-type opioid receptor IC50 = 2.9 nM 8.54 Tested for the binding affinity against the Delta opioid receptor in guinea pig ... 7996538
Delta-type opioid receptor IC50 = 2.9 nM 8.54 Inhibitory concentration was determined against delta-opioid receptor using [3H]... 7853350
Opioid receptors; mu/kappa/delta IC50 = 3.4 nM 8.47 Tested for the binding affinity against the opioid receptor in guinea pig brain ... 7996538
Opioid receptors; mu/kappa/delta IC50 = 3.4 nM 8.47 Inhibitory concentration was determined against Opioid receptors using [3H]- bre... 7853350

Literature References

PubMed DOI Target Context # Activities
7853350 10.1021/jm00003a020 Mu-type opioid receptor 4
7853350 10.1021/jm00003a020 Delta-type opioid receptor 4
7853350 10.1021/jm00003a020 Kappa-type opioid receptor 4
7996538 10.1021/jm00051a003 Opioid receptors; mu/kappa/delta 1
7996538 10.1021/jm00051a003 Mu-type opioid receptor 1
7996538 10.1021/jm00051a003 Delta-type opioid receptor 1
7996538 10.1021/jm00051a003 Kappa-type opioid receptor 1
7853350 10.1021/jm00003a020 Opioid receptors; mu/kappa/delta 1

Data from ChEMBL 36 via Core Engine