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Compound Detail

CHEMBL606644

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COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606644
Phase Preclinical
Structure Type MOL
InChI Key FXPIRWWMNVRGSD-BHIYHBOVSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.33
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO3
MW 315.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.48

Activity Summary

Ki 6 meas. best 9.15
IC50 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 9.52 8.99 0.3 2
Mu-type opioid receptor
CHEMBL4354
 Ki 9.15 9.15 0.7 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.94 8.94 1.1 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.82 7.605 1.5 2
Delta-type opioid receptor
CHEMBL236
 Ki 7.33 7.33 46.2 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.0 7.0 101.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.33 4.33 46200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 0.3 nM 9.52 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809
Mu-type opioid receptor Ki = 0.7 nM 9.15 Binding affinity by its ability to displace [3H]DAMGO from mu receptor in homoge... -
Mu-type opioid receptor Ki = 1.15 nM 8.94 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane 20580236
Kappa-type opioid receptor Ki = 1.5 nM 8.82 Binding affinity by its ability to displace [3H]-U-69,593 from kappa receptor in... -
Opioid receptor IC50 = 3.5 nM 8.46 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809
Delta-type opioid receptor Ki = 46.2 nM 7.33 Binding affinity by its ability to displace [3H]DPDPE from delta receptor in hom... -
Delta-type opioid receptor Ki = 101.0 nM 7.0 Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain ... 20580236
Kappa-type opioid receptor Ki = 403.0 nM 6.39 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... 20580236
Acetylcholinesterase IC50 = 46200.0 nM 4.33 Inhibition of electric eel AChE by Ellman's method 20580236

Literature References

PubMed DOI Target Context # Activities
6094809 10.1021/jm00378a009 Mus musculus 5
6094809 10.1021/jm00378a009 Opioid receptor 3
6094809 10.1021/jm00378a009 Oryctolagus cuniculus 2
20580236 10.1016/j.bmc.2010.05.071 Unchecked 2
20580236 10.1016/j.bmc.2010.05.071 Acetylcholinesterase 2
- 10.1016/0960-894X(95)00325-N Mu-type opioid receptor 1
- 10.1016/0960-894X(95)00325-N Delta-type opioid receptor 1
- 10.1016/0960-894X(95)00325-N Kappa-type opioid receptor 1
- 10.1016/0960-894X(95)00325-N Rattus norvegicus 1
20580236 10.1016/j.bmc.2010.05.071 Mu-type opioid receptor 1
20580236 10.1016/j.bmc.2010.05.071 Delta-type opioid receptor 1
20580236 10.1016/j.bmc.2010.05.071 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine