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Compound Detail

CHEMBL471049

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CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471049
Phase Preclinical
Structure Type MOL
InChI Key BSIMUCFMGOYWKP-GWLLULGVSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
1.02
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O3
MW 312.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.43

Activity Summary

Ki 3 meas. best 8.92
EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.92 8.92 1.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.72 7.72 19.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.96 6.96 110.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 19282177
Kappa-type opioid receptor Ki = 19.0 nM 7.72 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19282177
Mu-type opioid receptor EC50 = 110.0 nM 6.96 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 19282177
Delta-type opioid receptor Ki = 260.0 nM 6.58 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
19282177 10.1016/j.bmcl.2009.02.078 Kappa-type opioid receptor 1
19282177 10.1016/j.bmcl.2009.02.078 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine