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Compound Detail

CHEMBL287726

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C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287726
Phase Preclinical
Structure Type MOL
InChI Key JBSRPCWYMOJXAM-UWTIGNOOSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
3.15
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.32

Activity Summary

Ki 10 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL3041
 Ki 7.75 7.192 18.0 5
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.31 7.1733 49.0 3
Kappa-type opioid receptor
CHEMBL237
 Ki 6.6 6.54 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 18.0 nM 7.75 Binding affinity towards opioid receptor mu 1 1315868
Mu-type opioid receptor Ki = 46.0 nM 7.34 Binding affinity towards opioid receptor mu 1 1315868
Kappa-type opioid receptor Ki = 49.0 nM 7.31 Binding affinity towards opioid receptor kappa 1 1315868
Mu-type opioid receptor Ki = 50.0 nM 7.3 Binding affinity towards opioid receptor mu 2 1315868
Kappa-type opioid receptor Ki = 70.0 nM 7.16 Binding affinity towards opioid receptor kappa 1 1315868
Kappa-type opioid receptor Ki = 89.0 nM 7.05 Binding affinity towards opioid receptor kappa 1 1315868
Mu-type opioid receptor Ki = 140.0 nM 6.85 Binding affinity towards opioid receptor mu 1 1315868
Mu-type opioid receptor Ki = 190.0 nM 6.72 Binding affinity towards opioid receptor mu 2 1315868
Kappa-type opioid receptor Ki = 250.0 nM 6.6 Binding affinity towards opioid receptor kappa 2 1315868
Kappa-type opioid receptor Ki = 330.0 nM 6.48 Binding affinity towards opioid receptor kappa 2 1315868

Literature References

PubMed DOI Target Context # Activities
1315868 10.1021/jm00087a004 Mu-type opioid receptor 6
1315868 10.1021/jm00087a004 Kappa-type opioid receptor 6
1315868 10.1021/jm00087a004 Delta-type opioid receptor 3
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine