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Compound Detail

CHEMBL5178409

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CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)NC3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178409
Phase Preclinical
Structure Type MOL
InChI Key QXFXDJATKPXTFF-GQFFIINBSA-N
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.50
ALogP
7
HBA
2
HBD
80.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O5
MW 416.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.65

Activity Summary

Ki 6 meas. best 7.96
IC50 4 meas. best 6.16
EC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 7.96 7.96 11.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.46 7.46 34.5 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.33 7.33 47.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.07 7.07 85.0 1
Unchecked
CHEMBL612545
 Ki 7.02 7.02 96.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.73 6.73 188.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.66 6.66 219.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 6.16 6.16 691.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.6 5.6 2524.0 1
Kappa-type opioid receptor
CHEMBL4329
 IC50 5.1 5.1 7900.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 11.0 nM 7.96 Displacement of [3H]DAMGO from guinea pig brain membrane MOP incubated for 1 hr ... 34995453
Mu-type opioid receptor EC50 = 34.5 nM 7.46 Agonist activity at MOP (unknown origin) 34995453
Mu-type opioid receptor Ki = 47.0 nM 7.33 Binding affinity to MOP (unknown origin) 34995453
Kappa-type opioid receptor Ki = 85.0 nM 7.07 Displacement of [3H]U69593 from guinea pig brain membrane KOP incubated for 1 hr... 34995453
Unchecked Ki = 96.0 nM 7.02 Displacement of [3H]naltrindole from guinea pig brain membrane DOP incubated for... 34995453
Kappa-type opioid receptor Ki = 188.0 nM 6.73 Binding affinity to KOP (unknown origin) 34995453
Delta-type opioid receptor Ki = 219.0 nM 6.66 Binding affinity to DOP (unknown origin) 34995453
Kappa-type opioid receptor IC50 = 691.0 nM 6.16 Inhibition of KOP (unknown origin) 34995453
Delta-type opioid receptor IC50 = 2524.0 nM 5.6 Inhibition of DOP (unknown origin) 34995453
Kappa-type opioid receptor IC50 = 7900.0 nM 5.1 Inhibition of mouse KOP 34995453
Delta-type opioid receptor IC50 = 10000.0 nM 5.0 Inhibition of mouse DOP 34995453

Literature References

PubMed DOI Target Context # Activities
34995453 10.1021/acs.jmedchem.0c01915 Mus musculus 6
34995453 10.1021/acs.jmedchem.0c01915 Kappa-type opioid receptor 4
34995453 10.1021/acs.jmedchem.0c01915 Mu-type opioid receptor 3
34995453 10.1021/acs.jmedchem.0c01915 Delta-type opioid receptor 3
34995453 10.1021/acs.jmedchem.0c01915 ADMET 2
34995453 10.1021/acs.jmedchem.0c01915 Unchecked 1

Data from ChEMBL 36 via Core Engine