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Compound Detail

CHEMBL55851

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CCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55851
Phase Preclinical
Structure Type MOL
InChI Key OLPQWIWZIFECJG-JUJMCKSGSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

298.5
MW (Da)
4.05
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2
MW 298.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.69

Activity Summary

Ki 6 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.48 8.48 3.3 2
Mu-type opioid receptor
CHEMBL4354
 Ki 8.29 8.29 5.1 2
Delta-type opioid receptor
CHEMBL236
 Ki 7.72 7.72 19.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 3.3 nM 8.48 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 3.3 nM 8.48 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 5.1 nM 8.29 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 5.1 nM 8.29 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 19.0 nM 7.72 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 19.0 nM 7.72 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 2
7359514 10.1021/jm00175a013 Mus musculus 1
7359514 10.1021/jm00175a013 Rattus norvegicus 1
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 1
12593663 10.1021/jm020429w Mu-type opioid receptor 1
12593663 10.1021/jm020429w Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine