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Compound Detail

CHEMBL56695

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NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56695
Phase Preclinical
Structure Type MOL
InChI Key QAICPHMNUHNDMC-WUHBCXKYSA-N
5
Targets
17
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
0.92
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.83
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 C21H24N2O4
MW 368.43
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.23

Activity Summary

Ki 15 meas. best 9.44
EC50 1 meas. best 8.31
IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.44 8.4533 0.4 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.15 9.15 0.7 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.72 8.72 1.9 2
Mu-type opioid receptor
CHEMBL233
 EC50 8.31 8.31 4.9 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.66 7.66 22.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.96 6.54 110.0 5
Mu-type opioid receptor
CHEMBL233
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Mu-type opioid receptor Ki = 0.71 nM 9.15 Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]D... 15808478
Mu-type opioid receptor Ki = 0.71 nM 9.15 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Mu-type opioid receptor Ki = 0.71 nM 9.15 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Mu-type opioid receptor Ki = 1.9 nM 8.72 Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes usin... 11425545
Mu-type opioid receptor Ki = 1.9 nM 8.72 Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as r... 12749896
Mu-type opioid receptor EC50 = 4.9 nM 8.31 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 19282177
Kappa-type opioid receptor Ki = 11.0 nM 7.96 Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3... 15808478
Kappa-type opioid receptor Ki = 11.0 nM 7.96 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Kappa-type opioid receptor Ki = 22.0 nM 7.66 Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3... 11425545
Kappa-type opioid receptor Ki = 22.0 nM 7.66 Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-6959... 12749896
Delta-type opioid receptor Ki = 110.0 nM 6.96 Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes u... 11425545
Delta-type opioid receptor Ki = 110.0 nM 6.96 Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltri... 12749896
Mu-type opioid receptor IC50 = 270.0 nM 6.57 Antagonist activity against human mu opioid receptor expressed in CHO cells asse... 19282177
Delta-type opioid receptor Ki = 550.0 nM 6.26 Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3... 15808478
Delta-type opioid receptor Ki = 550.0 nM 6.26 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293
Delta-type opioid receptor Ki = 550.0 nM 6.26 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 19282177

Literature References

PubMed DOI Target Context # Activities
19282177 10.1016/j.bmcl.2009.02.078 Mu-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Unchecked 2
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
15808478 10.1016/j.bmcl.2005.02.032 Kappa-type opioid receptor 1
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 1
19282177 10.1016/j.bmcl.2009.02.078 Kappa-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 Delta-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Mu-type opioid receptor 1
15808478 10.1016/j.bmcl.2005.02.032 Delta-type opioid receptor 1
15808478 10.1016/j.bmcl.2005.02.032 Mu-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Kappa-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Delta-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Mu-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Kappa-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine