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Compound Detail

CHEMBL297428

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

Basic Information

ChEMBL ID CHEMBL297428
Phase Preclinical
Structure Type MOL
InChI Key FAVQVALXVLMHLE-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.72
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.93
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 C19H26N2O
MW 298.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.72

Activity Summary

Ki 11 meas. best 10.22
EC50 4 meas. best 9.0
IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.22 10.22 0.1 2
Mu-type opioid receptor
CHEMBL233
 Ki 9.51 9.51 0.3 2
Mu-type opioid receptor
CHEMBL4354
 Ki 9.39 9.39 0.4 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.28 8.6133 0.5 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.28 9.28 0.5 1
Mu-type opioid receptor
CHEMBL233
 EC50 9.0 8.655 1.0 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.62 8.34 2.4 2
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 8.08 8.08 8.3 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.06 nM 10.22 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Kappa-type opioid receptor Ki = 0.06 nM 10.22 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23142613
Mu-type opioid receptor Ki = 0.31 nM 9.51 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Mu-type opioid receptor Ki = 0.31 nM 9.51 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 23142613
Mu-type opioid receptor Ki = 0.41 nM 9.39 Binding affinity towards guinea pig Opioid receptor mu 1 using radioligand [3H]D... 11425545
Mu-type opioid receptor Ki = 0.41 nM 9.39 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Delta-type opioid receptor Ki = 0.53 nM 9.28 Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3... 11425545
Kappa-type opioid receptor Ki = 0.53 nM 9.28 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Mu-type opioid receptor EC50 = 1.0 nM 9.0 Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPga... 19027293
Kappa-type opioid receptor EC50 = 2.4 nM 8.62 Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... 19027293
Mu-type opioid receptor EC50 = 4.9 nM 8.31 Agonist activity at human MOR expressed in CHO cell membranes assessed as stimul... 29477074
Delta-type opioid receptor Ki = 5.2 nM 8.28 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293
Delta-type opioid receptor Ki = 5.2 nM 8.28 Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... 23142613
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 8.3 nM 8.08 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Kappa-type opioid receptor EC50 = 8.8 nM 8.06 Agonist activity at human KOR expressed in CHO cell membranes assessed as stimul... 29477074
Mu-type opioid receptor IC50 = 15.0 nM 7.82 Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i... 19027293

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 5
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 5
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
23142613 10.1016/j.bmcl.2012.10.081 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
11425545 10.1016/s0960-894x(01)00278-5 Mu-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Delta-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Delta-type opioid receptor 1
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 G_PROTEIN_RECEP_F1_2 domain-containing protein 1

Data from ChEMBL 36 via Core Engine