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

CHEMBL564538

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

Basic Information

ChEMBL ID CHEMBL564538
Phase Preclinical
Structure Type MOL
InChI Key LRXLXNDXXNBZCL-HUROMRQRSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
4.88
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.67
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 C27H30N2O
MW 398.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.45

Activity Summary

Ki 6 meas. best 9.72
EC50 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 10.22 10.22 0.1 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.72 9.72 0.2 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.36 8.36 4.4 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.63 7.63 23.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.06 nM 10.22 Agonist activity at human recombinant delta opioid receptor expressed in HEK293 ... 19362480
Delta-type opioid receptor EC50 = 0.06 nM 10.22 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 = 4.41 nM 8.36 Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum 19362480
Kappa-type opioid receptor Ki = 4.41 nM 8.36 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum m... 22197670
Mu-type opioid receptor Ki = 23.61 nM 7.63 Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane 19362480
Mu-type opioid receptor Ki = 23.6 nM 7.63 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