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Compound Detail

CHEMBL289683

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CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289683
Phase Preclinical
Structure Type MOL
InChI Key YQYVFVRQLZMJKJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
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 6 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.15 10.15 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.8 9.8 0.2 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.74 9.74 0.2 1
Mu-type opioid receptor
CHEMBL4354
 Ki 9.49 9.49 0.3 1
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 8.96 8.96 1.1 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.07 nM 10.15 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23142613
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 23142613
Kappa-type opioid receptor Ki = 0.18 nM 9.74 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Mu-type opioid receptor Ki = 0.32 nM 9.49 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 1.1 nM 8.96 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Delta-type opioid receptor Ki = 2.0 nM 8.7 Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... 23142613

Literature References

PubMed DOI Target Context # Activities
23142613 10.1016/j.bmcl.2012.10.081 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
23142613 10.1016/j.bmcl.2012.10.081 Kappa-type opioid receptor 1
23142613 10.1016/j.bmcl.2012.10.081 Delta-type opioid receptor 1
23142613 10.1016/j.bmcl.2012.10.081 Mu-type opioid receptor 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