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

CHEMBL552308

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
CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552308
Phase Preclinical
Structure Type MOL
InChI Key HDRKKGULQPRYBL-TUACAJSNSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
3.85
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O
MW 356.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.81

Activity Summary

Ki 12 meas. best 9.85
EC50 2 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 10.33 10.33 0.0 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.85 9.85 0.1 2
Delta-type opioid receptor
CHEMBL3222
 Ki 9.85 9.695 0.1 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.99 7.7825 10.2 4
Mu-type opioid receptor
CHEMBL2858
 Ki 7.97 7.8 10.8 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.94 7.94 11.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.047 nM 10.33 Agonist activity at human recombinant delta opioid receptor expressed in HEK293 ... 19362480
Delta-type opioid receptor EC50 = 0.047 nM 10.33 Agonist activity at human recombinant delta opioid receptor expressed in human H... 22197670
Delta-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DADLE from delta opioid receptor in rat cerebellum membrane 19362480
Delta-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... 20850307
Delta-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes 22197670
Delta-type opioid receptor Ki = 0.29 nM 9.54 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... 22197670
Kappa-type opioid receptor Ki = 10.2 nM 7.99 Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum 19362480
Kappa-type opioid receptor Ki = 10.2 nM 7.99 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum m... 22197670
Mu-type opioid receptor Ki = 10.8 nM 7.97 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes 20850307
Mu-type opioid receptor Ki = 11.53 nM 7.94 Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane 19362480
Mu-type opioid receptor Ki = 11.5 nM 7.94 Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes 22197670
Kappa-type opioid receptor Ki = 14.3 nM 7.84 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum... 22197670
Mu-type opioid receptor Ki = 23.2 nM 7.63 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes... 22197670
Kappa-type opioid receptor Ki = 49.4 nM 7.31 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum... 20850307

Literature References

PubMed DOI Target Context # Activities
22197670 10.1016/j.bmc.2011.11.047 Delta-type opioid receptor 5
22197670 10.1016/j.bmc.2011.11.047 Unchecked 4
19362480 10.1016/j.bmcl.2009.03.099 Delta-type opioid receptor 3
19362480 10.1016/j.bmcl.2009.03.099 Unchecked 2
20850307 10.1016/j.bmcl.2010.08.083 Unchecked 2
20850307 10.1016/j.bmcl.2010.08.083 Mus musculus 2
22197670 10.1016/j.bmc.2011.11.047 Mu-type opioid receptor 2
22197670 10.1016/j.bmc.2011.11.047 Kappa-type opioid receptor 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
20850307 10.1016/j.bmcl.2010.08.083 Delta-type opioid receptor 1
20850307 10.1016/j.bmcl.2010.08.083 Kappa-type opioid receptor 1
20850307 10.1016/j.bmcl.2010.08.083 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine