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Compound Detail

CHEMBL3264747

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O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264747
Phase Preclinical
Structure Type MOL
InChI Key MWNDHOWKMXFYLQ-HRPGWMCCSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
3.33
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O5
MW 486.57
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.92

Activity Summary

EC50 6 meas. best 9.41
Ki 3 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 9.41 9.21 0.4 2
Delta-type opioid receptor
CHEMBL3222
 Ki 9.27 9.27 0.5 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.92 8.485 1.2 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.92 8.555 1.2 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.77 8.77 1.7 1
Mu-type opioid receptor
CHEMBL2858
 Ki 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.39 nM 9.41 Agonist activity at human delta opioid receptor expressed in HEK293 cells by Cel... 24900842
Delta-type opioid receptor Ki = 0.534 nM 9.27 Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebe... 24900842
Delta-type opioid receptor EC50 = 0.98 nM 9.01 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 24900842
Mu-type opioid receptor EC50 = 1.2 nM 8.92 Agonist activity at human mu opioid receptor expressed in HEK293 cells by CellKe... 24900842
Kappa-type opioid receptor EC50 = 1.2 nM 8.92 Agonist activity at human kappa opioid receptor expressed in HEK293 cells by Cel... 24900842
Kappa-type opioid receptor Ki = 1.69 nM 8.77 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum m... 24900842
Mu-type opioid receptor Ki = 4.61 nM 8.34 Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellu... 24900842
Kappa-type opioid receptor EC50 = 6.5 nM 8.19 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 24900842
Mu-type opioid receptor EC50 = 9.0 nM 8.05 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 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