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Compound Detail

CHEMBL3264743

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CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264743
Phase Preclinical
Structure Type MOL
InChI Key GMYGREYAJXZCDV-VXDHFRBISA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
2.54
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.74
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 C27H28N2O5
MW 460.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.15

Activity Summary

EC50 6 meas. best 7.96
Ki 3 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 Ki 8.71 8.71 1.9 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.96 7.405 11.0 2
Mu-type opioid receptor
CHEMBL2858
 Ki 7.63 7.63 23.3 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.95 6.41 113.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.7 6.7 200.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.51 6.415 307.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 1.94 nM 8.71 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebe... 24900842
Delta-type opioid receptor EC50 = 11.0 nM 7.96 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 24900842
Mu-type opioid receptor Ki = 23.3 nM 7.63 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellu... 24900842
Mu-type opioid receptor EC50 = 113.0 nM 6.95 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 24900842
Delta-type opioid receptor EC50 = 141.0 nM 6.85 Agonist activity at human delta opioid receptor expressed in HEK293 cells by Cel... 24900842
Kappa-type opioid receptor Ki = 200.0 nM 6.7 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum m... 24900842
Kappa-type opioid receptor EC50 = 307.0 nM 6.51 Agonist activity at human kappa opioid receptor expressed in HEK293 cells by Cel... 24900842
Kappa-type opioid receptor EC50 = 478.0 nM 6.32 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 24900842
Mu-type opioid receptor EC50 = 1350.0 nM 5.87 Agonist activity at human mu opioid receptor expressed in HEK293 cells by CellKe... 24900842

Literature References

PubMed DOI Target Context # Activities
24900842 10.1021/ml400491k Mu-type opioid receptor 5
24900842 10.1021/ml400491k Delta-type opioid receptor 5
24900842 10.1021/ml400491k Kappa-type opioid receptor 5
24900842 10.1021/ml400491k Mus musculus 3
24900842 10.1021/ml400491k Unchecked 2

Data from ChEMBL 36 via Core Engine