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Compound Detail

CHEMBL258172

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COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258172
Phase Preclinical
Structure Type MOL
InChI Key ZXZVOBBRKVGPQV-HXUWFJFHSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.54
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
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 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

Ki 4 meas. best 8.55
EC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.55 8.55 2.8 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 6.92 6.72 120.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 2.8 nM 8.55 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 18487043
Kappa-type opioid receptor EC50 = 6.0 nM 8.22 Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S... 18487043
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 4 receptor 18487043
Unchecked Ki = 300.0 nM 6.52 Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 3 receptor 18487043
Delta-type opioid receptor Ki = 500.0 nM 6.3 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 18487043

Literature References

PubMed DOI Target Context # Activities
18487043 10.1016/j.bmcl.2007.11.116 Kappa-type opioid receptor 2
18487043 10.1016/j.bmcl.2007.11.116 Unchecked 2
18487043 10.1016/j.bmcl.2007.11.116 Mu-type opioid receptor 1
18487043 10.1016/j.bmcl.2007.11.116 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine