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Compound Detail

CHEMBL4874877

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C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874877
Phase Preclinical
Structure Type MOL
InChI Key QBHALCZZZWCCLV-XIPRXZKPSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.79
ALogP
6
HBA
0
HBD
68.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O4
MW 394.47
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.38

Activity Summary

IC50 6 meas. best 5.6
Ki 6 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 6.0 5.98 1000.0 2
Kappa-type opioid receptor
CHEMBL4329
 IC50 5.6 5.585 2511.9 2
Mu-type opioid receptor
CHEMBL2858
 IC50 4.73 4.715 18700.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 4.61 4.605 24400.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 4.51 4.505 30700.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 4.22 4.21 60300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 1000.0 nM 6.0 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Kappa-type opioid receptor Ki = 1110.0 nM 5.96 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Kappa-type opioid receptor IC50 = 2511.89 nM 5.6 Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 ... 33326237
Kappa-type opioid receptor IC50 = 2710.0 nM 5.57 Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 ... 33326237
Mu-type opioid receptor IC50 = 18700.0 nM 4.73 Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells... 33326237
Mu-type opioid receptor IC50 = 19952.62 nM 4.7 Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells... 33326237
Delta-type opioid receptor IC50 = 24400.0 nM 4.61 Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 ... 33326237
Delta-type opioid receptor IC50 = 25118.86 nM 4.6 Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 ... 33326237
Mu-type opioid receptor Ki = 30700.0 nM 4.51 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cel... 33326237
Mu-type opioid receptor Ki = 31622.78 nM 4.5 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cel... 33326237
Delta-type opioid receptor Ki = 60300.0 nM 4.22 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 ... 33326237
Delta-type opioid receptor Ki = 63095.73 nM 4.2 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 ... 33326237

Literature References

PubMed DOI Target Context # Activities
33326237 10.1021/acs.jnatprod.0c01036 Kappa-type opioid receptor 7
33326237 10.1021/acs.jnatprod.0c01036 Delta-type opioid receptor 6
33326237 10.1021/acs.jnatprod.0c01036 Mu-type opioid receptor 6
33326237 10.1021/acs.jnatprod.0c01036 D(1B) dopamine receptor 2
33326237 10.1021/acs.jnatprod.0c01036 Sodium-dependent serotonin transporter 1
33326237 10.1021/acs.jnatprod.0c01036 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine