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Compound Detail

CHEMBL294226

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COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294226
Phase Preclinical
Structure Type MOL
InChI Key OIWCGKHLZPNFSY-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
2.35
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO2
MW 261.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.80

Activity Summary

Ki 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL3041
 Ki 8.7 8.68 2.0 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.18 7.5167 6.6 3
Delta-type opioid receptor
CHEMBL236
 Ki 6.77 6.28 170.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.99 nM 8.7 Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opi... 8642554
Mu-type opioid receptor Ki = 1.99 nM 8.7 Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opi... 8642554
Mu-type opioid receptor Ki = 2.29 nM 8.64 Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opi... 8642554
Kappa-type opioid receptor Ki = 6.62 nM 8.18 Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioi... 8642554
Kappa-type opioid receptor Ki = 53.1 nM 7.28 Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioi... 8642554
Kappa-type opioid receptor Ki = 80.8 nM 7.09 Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioi... 8642554
Delta-type opioid receptor Ki = 170.0 nM 6.77 Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid ... 8642554
Delta-type opioid receptor Ki = 467.0 nM 6.33 Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid ... 8642554
Delta-type opioid receptor Ki = 1830.0 nM 5.74 Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid ... 8642554

Literature References

PubMed DOI Target Context # Activities
8642554 10.1021/jm950817g Mus musculus 4
8642554 10.1021/jm950817g Mu-type opioid receptor 3
8642554 10.1021/jm950817g Delta-type opioid receptor 3
8642554 10.1021/jm950817g Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine