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Compound Detail

CHEMBL52399

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

Basic Information

ChEMBL ID CHEMBL52399
Phase Preclinical
Structure Type MOL
InChI Key STNPURITMRUHGJ-PEYLTSRESA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
3.20
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.84
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 C18H26N2
MW 270.42
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.05

Activity Summary

Ki 12 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.92 8.0 1.2 4
Mu-type opioid receptor
CHEMBL4354
 Ki 8.74 7.7225 1.8 4
Delta-type opioid receptor
CHEMBL236
 Ki 7.92 6.97 12.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Mu-type opioid receptor Ki = 1.8 nM 8.74 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Kappa-type opioid receptor Ki = 4.1 nM 8.39 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 4.1 nM 8.39 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 9.5 nM 8.02 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 9.5 nM 8.02 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 12.0 nM 7.92 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 110.0 nM 6.96 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 110.0 nM 6.96 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 506.0 nM 6.3 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Mu-type opioid receptor Ki = 780.0 nM 6.11 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Delta-type opioid receptor Ki = 920.0 nM 6.04 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107

Literature References

PubMed DOI Target Context # Activities
7359514 10.1021/jm00175a013 Rattus norvegicus 9
7359514 10.1021/jm00175a013 Mus musculus 4
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 3
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 3
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 3
12593663 10.1021/jm020429w Kappa-type opioid receptor 2
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