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Compound Detail

CHEMBL471243

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Cl.NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471243
Phase Preclinical
Structure Type MOL
InChI Key LRMKVAABEFFIDK-GPCMIKKWSA-N
Parent Compound CHEMBL426084
Active Moiety CHEMBL426084
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.25
ALogP
5
HBA
3
HBD
103.9
PSA (Ų)
0.74
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 C21H27ClN2O4
MW 406.91
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.17

Activity Summary

IC50 3 meas. best 9.06
Ki 3 meas. best 10.28
EC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.28 10.28 0.1 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.64 9.64 0.2 1
Mu-type opioid receptor
CHEMBL233
 IC50 9.06 9.06 0.9 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.74 8.74 1.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.59 8.59 2.6 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.48 8.48 3.3 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.16 8.16 6.9 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.052 nM 10.28 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Kappa-type opioid receptor Ki = 0.23 nM 9.64 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Mu-type opioid receptor IC50 = 0.88 nM 9.06 Antagonist activity against human mu opioid receptor expressed in CHO cells asse... 19282177
Delta-type opioid receptor EC50 = 1.8 nM 8.74 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 19282177
Delta-type opioid receptor Ki = 2.6 nM 8.59 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 19282177
Kappa-type opioid receptor EC50 = 3.3 nM 8.48 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 19282177
Delta-type opioid receptor IC50 = 6.9 nM 8.16 Antagonist activity against human delta opioid receptor expressed in CHO cells a... 19282177
Kappa-type opioid receptor IC50 = 38.0 nM 7.42 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 Kappa-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 5
19282177 10.1016/j.bmcl.2009.02.078 Mu-type opioid receptor 4
19282177 10.1016/j.bmcl.2009.02.078 Unchecked 2

Data from ChEMBL 36 via Core Engine