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Compound Detail

CHEMBL559518

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Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559518
Phase Preclinical
Structure Type MOL
InChI Key FTJYQAMRGYACMS-HUROMRQRSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.63
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O
MW 396.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.51

Activity Summary

Ki 6 meas. best 9.72
EC50 2 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 10.74 10.74 0.0 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.72 9.72 0.2 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.44 9.44 0.4 2
Mu-type opioid receptor
CHEMBL270
 Ki 9.11 9.11 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.018 nM 10.74 Agonist activity at human recombinant delta opioid receptor expressed in HEK293 ... 19362480
Delta-type opioid receptor EC50 = 0.018 nM 10.74 Agonist activity at human recombinant delta opioid receptor expressed in human H... 22197670
Delta-type opioid receptor Ki = 0.19 nM 9.72 Displacement of [3H]DADLE from delta opioid receptor in rat cerebellum membrane 19362480
Delta-type opioid receptor Ki = 0.19 nM 9.72 Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes 22197670
Kappa-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum 19362480
Kappa-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum m... 22197670
Mu-type opioid receptor Ki = 0.77 nM 9.11 Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane 19362480
Mu-type opioid receptor Ki = 0.77 nM 9.11 Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes 22197670

Literature References

PubMed DOI Target Context # Activities
22197670 10.1016/j.bmc.2011.11.047 Delta-type opioid receptor 4
19362480 10.1016/j.bmcl.2009.03.099 Delta-type opioid receptor 3
19362480 10.1016/j.bmcl.2009.03.099 Unchecked 2
22197670 10.1016/j.bmc.2011.11.047 Unchecked 2
19362480 10.1016/j.bmcl.2009.03.099 Mu-type opioid receptor 1
19362480 10.1016/j.bmcl.2009.03.099 Kappa-type opioid receptor 1
22197670 10.1016/j.bmc.2011.11.047 Mu-type opioid receptor 1
22197670 10.1016/j.bmc.2011.11.047 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine