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Compound Detail

CHEMBL3085528

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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085528
Phase Preclinical
Structure Type MOL
InChI Key YQYVFVRQLZMJKJ-RZAIGCCYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.33
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.89
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 C18H25NO
MW 271.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.43

Activity Summary

Ki 12 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 10.28 9.92 0.1 3
Kappa-type opioid receptor
CHEMBL237
 Ki 10.15 10.15 0.1 1
Mu-type opioid receptor
CHEMBL4354
 Ki 10.0 9.66 0.1 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.8 9.8 0.2 1
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 9.24 9.24 0.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.96 8.8733 1.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.052 nM 10.28 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Kappa-type opioid receptor Ki = 0.07 nM 10.15 Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells 17935988
Mu-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells 17935988
Kappa-type opioid receptor Ki = 0.18 nM 9.74 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Kappa-type opioid receptor Ki = 0.18 nM 9.74 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Mu-type opioid receptor Ki = 0.32 nM 9.49 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Mu-type opioid receptor Ki = 0.32 nM 9.49 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 0.58 nM 9.24 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Delta-type opioid receptor Ki = 1.1 nM 8.96 Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain... 11266156
Delta-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 2.0 nM 8.7 Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cell... 17935988

Literature References

PubMed DOI Target Context # Activities
10841799 10.1021/jm990968+ Mus musculus 1
11266156 10.1016/s0960-894x(01)00014-2 Mu-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Delta-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Kappa-type opioid receptor 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
17935988 10.1016/j.bmcl.2007.09.082 Mu-type opioid receptor 1
17935988 10.1016/j.bmcl.2007.09.082 Delta-type opioid receptor 1
17935988 10.1016/j.bmcl.2007.09.082 Kappa-type opioid receptor 1
21292 10.1021/jm00221a012 Mus musculus 1
29477074 10.1016/j.ejmech.2018.02.046 Mu-type opioid receptor 1
29477074 10.1016/j.ejmech.2018.02.046 G_PROTEIN_RECEP_F1_2 domain-containing protein 1
29477074 10.1016/j.ejmech.2018.02.046 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine