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Compound Detail

CHEMBL55033

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CCC12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)C2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55033
Phase Preclinical
Structure Type MOL
InChI Key SEJUQQOPVAUETF-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.36
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO2
MW 299.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.91

Activity Summary

Ki 11 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.21 9.21 0.6 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.21 8.3833 0.6 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.11 9.11 0.8 1
Mu-type opioid receptor
CHEMBL4354
 Ki 9.11 9.11 0.8 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.47 8.47 3.4 1
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 Ki 8.47 8.47 3.4 1
Mu-type opioid receptor
CHEMBL270
 Ki 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain 19027293
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Kappa-type opioid receptor Ki = 0.62 nM 9.21 Binding affinity to KOR (unknown origin) 29477074
Mu-type opioid receptor Ki = 0.78 nM 9.11 Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain 19027293
Mu-type opioid receptor Ki = 0.78 nM 9.11 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Mu-type opioid receptor Ki = 0.78 nM 9.11 Binding affinity to MOR (unknown origin) 29477074
Unchecked Ki = 3.4 nM 8.47 Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain 19027293
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 3.4 nM 8.47 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Delta-type opioid receptor Ki = 3.4 nM 8.47 Binding affinity to DOR (unknown origin) 29477074
Kappa-type opioid receptor Ki = 188.0 nM 6.73 Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- dip... 8390575
Mu-type opioid receptor Ki = 690.0 nM 6.16 Binding affinity for mu opioid receptor was evaluated by displacing [3H]- dipren... 8390575

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
29477074 10.1016/j.ejmech.2018.02.046 Mu-type opioid receptor 2
29477074 10.1016/j.ejmech.2018.02.046 Kappa-type opioid receptor 2
8390575 10.1021/jm00065a009 Kappa-type opioid receptor 1
8390575 10.1021/jm00065a009 Mu-type opioid receptor 1
8390575 10.1021/jm00065a009 Opioid receptors; mu & kappa 1
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Opioid receptor (mu and kappa) 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 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine