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Compound Detail

CHEMBL3264746

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O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CCc3ccccc3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264746
Phase Preclinical
Structure Type MOL
InChI Key BOWOPEVIHUYMAZ-KRGIVBCISA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
4.16
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34N2O5
MW 550.66
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.82

Activity Summary

EC50 5 meas. best 8.64
Ki 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 8.64 7.415 2.3 2
Delta-type opioid receptor
CHEMBL3222
 Ki 8.59 8.59 2.6 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.04 7.865 9.2 2
Mu-type opioid receptor
CHEMBL2858
 Ki 7.34 7.34 45.9 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.23 6.23 588.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 4.9 4.9 12530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 2.3 nM 8.64 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 24900842
Delta-type opioid receptor Ki = 2.59 nM 8.59 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebe... 24900842
Delta-type opioid receptor EC50 = 9.2 nM 8.04 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 24900842
Delta-type opioid receptor EC50 = 20.5 nM 7.69 Agonist activity at human delta opioid receptor expressed in HEK293 cells by Cel... 24900842
Mu-type opioid receptor Ki = 45.9 nM 7.34 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellu... 24900842
Kappa-type opioid receptor Ki = 588.0 nM 6.23 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum m... 24900842
Mu-type opioid receptor EC50 = 639.0 nM 6.19 Agonist activity at human mu opioid receptor expressed in HEK293 cells by CellKe... 24900842
Kappa-type opioid receptor EC50 = 12530.0 nM 4.9 Agonist activity at human kappa opioid receptor expressed in HEK293 cells by Cel... 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 Unchecked 2

Data from ChEMBL 36 via Core Engine