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Compound Detail

CHEMBL72180

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CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72180
Phase Preclinical
Structure Type MOL
InChI Key GZBURIYLLVULIF-SFTDATJTSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.75
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO2
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.70

Activity Summary

Ki 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.15 9.1167 0.7 3
Mu-type opioid receptor
CHEMBL2858
 Ki 9.05 9.05 0.9 1
Sigma non-opioid intracellular receptor 1
CHEMBL3465
 Ki 8.1 8.1 8.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.12 7.12 75.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.06 7.06 88.0 2
Kappa-type opioid receptor
CHEMBL4329
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.7 nM 9.15 Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... 19627147
Mu-type opioid receptor Ki = 0.7 nM 9.15 Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells 20005115
Mu-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity for mouse opioid receptor mu 2549247
Mu-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity to mu opioid receptor (unknown origin) 23618710
Sigma non-opioid intracellular receptor 1 Ki = 8.0 nM 8.1 Binding affinity for mouse sigma opioid receptor 2549247
Delta-type opioid receptor Ki = 75.0 nM 7.12 Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed... 19627147
Delta-type opioid receptor Ki = 75.0 nM 7.12 Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells 20005115
Kappa-type opioid receptor Ki = 88.0 nM 7.06 Displacement of [3H]U69593 from human recombinant kappa opioid receptor expresse... 19627147
Kappa-type opioid receptor Ki = 88.0 nM 7.06 Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells 20005115
Kappa-type opioid receptor Ki = 2000.0 nM 5.7 Binding affinity for mouse opioid receptor kappa 2549247

Literature References

PubMed DOI Target Context # Activities
19627147 10.1021/jm9004225 Unchecked 2
2549247 10.1021/jm00129a031 Kappa-type opioid receptor 1
2549247 10.1021/jm00129a031 Mu-type opioid receptor 1
2549247 10.1021/jm00129a031 Sigma non-opioid intracellular receptor 1 1
2549247 10.1021/jm00129a031 Mus musculus 1
19627147 10.1021/jm9004225 Kappa-type opioid receptor 1
19627147 10.1021/jm9004225 Delta-type opioid receptor 1
19627147 10.1021/jm9004225 Mu-type opioid receptor 1
20005115 10.1016/j.bmc.2009.11.022 Mu-type opioid receptor 1
20005115 10.1016/j.bmc.2009.11.022 Kappa-type opioid receptor 1
20005115 10.1016/j.bmc.2009.11.022 Delta-type opioid receptor 1
23618710 10.1016/j.bmc.2013.02.060 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine