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Compound Detail

CHEMBL55392

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C[C@H]1C2Cc3ccc(N4CCN(C)CC4)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55392
Phase Preclinical
Structure Type MOL
InChI Key DQRUYAPFAYHFFI-XHLMSTEBSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

353.6
MW (Da)
3.37
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35N3
MW 353.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.31

Activity Summary

Ki 6 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.06 8.06 8.8 2
Mu-type opioid receptor
CHEMBL4354
 Ki 7.68 7.68 21.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.6 6.6 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 8.8 nM 8.06 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 8.8 nM 8.06 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 21.0 nM 7.68 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 21.0 nM 7.68 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 250.0 nM 6.6 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 250.0 nM 6.6 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
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