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Compound Detail

CHEMBL470005

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NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470005
Phase Preclinical
Structure Type MOL
InChI Key XMMYBZHHAZNWDZ-TYCQWZJGSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
2.07
ALogP
4
HBA
3
HBD
86.8
PSA (Ų)
0.77
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 C21H28N2O3
MW 356.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.02

Activity Summary

IC50 3 meas. best 8.42
Ki 3 meas. best 9.8
EC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.8 9.8 0.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.54 9.54 0.3 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.64 8.64 2.3 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.42 8.42 3.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.38 8.38 4.2 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.24 8.24 5.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.0 8.0 10.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Kappa-type opioid receptor Ki = 0.29 nM 9.54 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Kappa-type opioid receptor EC50 = 2.3 nM 8.64 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 19282177
Mu-type opioid receptor IC50 = 3.8 nM 8.42 Antagonist activity against human mu opioid receptor expressed in CHO cells asse... 19282177
Delta-type opioid receptor Ki = 4.2 nM 8.38 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 19282177
Delta-type opioid receptor IC50 = 5.8 nM 8.24 Antagonist activity against human delta opioid receptor expressed in CHO cells a... 19282177
Mu-type opioid receptor EC50 = 10.0 nM 8.0 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 19282177
Kappa-type opioid receptor IC50 = 57.0 nM 7.24 Antagonist activity against human kappa opioid receptor expressed in CHO cells a... 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 Kappa-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 4
19282177 10.1016/j.bmcl.2009.02.078 Unchecked 2

Data from ChEMBL 36 via Core Engine