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Compound Detail

CHEMBL485583

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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485583
Phase Preclinical
Structure Type MOL
InChI Key XNAXOXVMRWBOSY-YDLVXVFUSA-N
7
Targets
7
Activities
2
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
3.38
ALogP
5
HBA
1
HBD
66.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O4
MW 460.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.10

Activity Summary

Ki 6 meas. best 9.89
IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.89 9.89 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 8.96 8.96 1.1 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.55 8.55 2.8 1
Kappa-type opioid receptor
CHEMBL4329
 IC50 7.57 7.57 27.2 1
Mu-type opioid receptor
CHEMBL2858
 Ki 6.77 6.77 169.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.39 6.39 408.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 5.91 5.91 1245.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 12.0 nM Mus musculus
Ke 8.4 nM Mus musculus
Ke 0.07 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.13 nM 9.89 Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell me... 34894610
Mu-type opioid receptor Ki = 1.11 nM 8.96 Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell memb... 34894610
Kappa-type opioid receptor Ki = 2.82 nM 8.55 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum 22742909
Kappa-type opioid receptor IC50 = 27.2 nM 7.57 Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as ... 18829333
Mu-type opioid receptor Ki = 169.0 nM 6.77 Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum 22742909
Delta-type opioid receptor Ki = 408.0 nM 6.39 Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell memb... 34894610
Orexin/Hypocretin receptor type 1 Ki = 1245.0 nM 5.91 Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibitio... 28051300

Literature References

PubMed DOI Target Context # Activities
18829333 10.1016/j.bmc.2008.09.011 Kappa-type opioid receptor 2
22742909 10.1016/j.bmcl.2012.05.122 Unchecked 2
34894610 10.1016/j.bmc.2021.116552 Unchecked 2
18829333 10.1016/j.bmc.2008.09.011 Mu-type opioid receptor 1
18829333 10.1016/j.bmc.2008.09.011 Delta-type opioid receptor 1
18829333 10.1016/j.bmc.2008.09.011 Mus musculus 1
22742909 10.1016/j.bmcl.2012.05.122 Mu-type opioid receptor 1
22742909 10.1016/j.bmcl.2012.05.122 Delta-type opioid receptor 1
22742909 10.1016/j.bmcl.2012.05.122 Kappa-type opioid receptor 1
28051300 10.1021/acs.jmedchem.6b01418 Orexin/Hypocretin receptor type 1 1
28051300 10.1021/acs.jmedchem.6b01418 Orexin receptor type 2 1
34894610 10.1016/j.bmc.2021.116552 Mu-type opioid receptor 1
34894610 10.1016/j.bmc.2021.116552 Delta-type opioid receptor 1
34894610 10.1016/j.bmc.2021.116552 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine