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Compound Detail

CHEMBL2016680

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O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016680
Phase Preclinical
Structure Type MOL
InChI Key YYNRSCGPLWDLNI-SXYWCRSPSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
2.73
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O5
MW 474.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.82

Activity Summary

Ki 8 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.96 9.96 0.1 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.96 9.94 0.1 2
Mu-type opioid receptor
CHEMBL4354
 Ki 9.67 9.67 0.2 1
Mu-type opioid receptor
CHEMBL2858
 Ki 9.55 9.55 0.3 1
Delta-type opioid receptor
CHEMBL3222
 Ki 8.99 8.99 1.0 1
Unchecked
CHEMBL612545
 Ki 8.56 8.56 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.111 nM 9.96 Displacement of [3H]U69593 from guinea pig cerebellum kappa opioid receptor 19962305
Kappa-type opioid receptor Ki = 0.111 nM 9.96 Binding affinity to kappa opioid receptor 20478711
Kappa-type opioid receptor Ki = 0.11 nM 9.96 Binding affinity to kappa opioid receptor 22445285
Kappa-type opioid receptor Ki = 0.12 nM 9.92 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum 23623711
Mu-type opioid receptor Ki = 0.212 nM 9.67 Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor 19962305
Mu-type opioid receptor Ki = 0.28 nM 9.55 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of... 23623711
Delta-type opioid receptor Ki = 1.02 nM 8.99 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid... 23623711
Unchecked Ki = 2.73 nM 8.56 Displacement of [3H]NTI from guinea pig forebrain delta opioid receptor 19962305

Literature References

PubMed DOI Target Context # Activities
19962305 10.1016/j.bmcl.2009.11.027 Mus musculus 5
19962305 10.1016/j.bmcl.2009.11.027 Kappa-type opioid receptor 1
19962305 10.1016/j.bmcl.2009.11.027 Mu-type opioid receptor 1
19962305 10.1016/j.bmcl.2009.11.027 Unchecked 1
20478711 10.1016/j.bmc.2010.04.069 Kappa-type opioid receptor 1
20478711 10.1016/j.bmc.2010.04.069 Unchecked 1
22445285 10.1016/j.bmcl.2012.03.001 Kappa-type opioid receptor 1
23623711 10.1016/j.bmc.2013.03.026 Unchecked 1
23623711 10.1016/j.bmc.2013.03.026 Kappa-type opioid receptor 1
23623711 10.1016/j.bmc.2013.03.026 Delta-type opioid receptor 1
23623711 10.1016/j.bmc.2013.03.026 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine