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Compound Detail

CHEMBL4856018

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C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@]3(CO)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856018
Phase Preclinical
Structure Type MOL
InChI Key RCEFXZXHYFOPIE-GJZACXSBSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.57
ALogP
4
HBA
2
HBD
65.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O3
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.10

Activity Summary

Ki 6 meas. best 6.5
IC50 4 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 6.5 6.5 316.2 2
Mu-type opioid receptor
CHEMBL2858
 IC50 5.5 5.5 3140.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 4.85 4.825 14200.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 4.82 4.81 15000.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 4.81 4.805 15400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 320.0 nM 6.5 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cel... 33326237
Mu-type opioid receptor Ki = 316.23 nM 6.5 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cel... 33326237
Mu-type opioid receptor IC50 = 3140.0 nM 5.5 Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells... 33326237
Mu-type opioid receptor IC50 = 3162.28 nM 5.5 Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells... 33326237
Kappa-type opioid receptor Ki = 14200.0 nM 4.85 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Delta-type opioid receptor Ki = 15000.0 nM 4.82 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 ... 33326237
Delta-type opioid receptor IC50 = 15400.0 nM 4.81 Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 ... 33326237
Delta-type opioid receptor IC50 = 15848.93 nM 4.8 Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 ... 33326237
Kappa-type opioid receptor Ki = 15848.93 nM 4.8 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Delta-type opioid receptor Ki = 15848.93 nM 4.8 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 Mu-type opioid receptor 5
33326237 10.1021/acs.jnatprod.0c01036 Delta-type opioid receptor 5
33326237 10.1021/acs.jnatprod.0c01036 Mus musculus 3
33326237 10.1021/acs.jnatprod.0c01036 Kappa-type opioid receptor 2

Data from ChEMBL 36 via Core Engine