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Compound Detail

CHEMBL2437063

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccccc2)C=C[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437063
Phase Preclinical
Structure Type MOL
InChI Key HBGUKHSNIWDVFP-XUZRCCIISA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.04
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.60
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 C26H26N2O3
MW 414.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.48

Activity Summary

EC50 5 meas. best 8.86
Ki 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL2858
 EC50 8.86 8.86 1.4 2
Kappa-type opioid receptor
CHEMBL4329
 Ki 8.54 8.54 2.9 1
Delta-type opioid receptor
CHEMBL3222
 EC50 8.04 8.04 9.1 1
Delta-type opioid receptor
CHEMBL3222
 Ki 7.99 7.99 10.3 1
Kappa-type opioid receptor
CHEMBL4329
 EC50 7.44 7.44 36.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in C... 24103580
Mu-type opioid receptor EC50 = 1.38 nM 8.86 Agonist activity at mouse cloned mu opioid receptor expressed in CHO cells after... 24103580
Mu-type opioid receptor EC50 = 1.38 nM 8.86 Agonist activity at mouse MOR expressed in CHO cell membranes assessed as induct... 28603600
Kappa-type opioid receptor Ki = 2.9 nM 8.54 Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed i... 24103580
Delta-type opioid receptor EC50 = 9.1 nM 8.04 Agonist activity at mouse cloned delta opioid receptor expressed in CHO cells af... 24103580
Delta-type opioid receptor Ki = 10.26 nM 7.99 Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed i... 24103580
Kappa-type opioid receptor EC50 = 36.5 nM 7.44 Agonist activity at mouse cloned kappa opioid receptor expressed in CHO cells af... 24103580
Kappa-type opioid receptor EC50 = 36.5 nM 7.44 Agonist activity at mouse KOR expressed in CHO cell membranes assessed as induct... 28603600

Literature References

PubMed DOI Target Context # Activities
24103580 10.1016/j.ejmech.2013.09.031 Mus musculus 5
24103580 10.1016/j.ejmech.2013.09.031 Unchecked 3
24103580 10.1016/j.ejmech.2013.09.031 Mu-type opioid receptor 3
24103580 10.1016/j.ejmech.2013.09.031 Delta-type opioid receptor 3
24103580 10.1016/j.ejmech.2013.09.031 Kappa-type opioid receptor 3
28603600 10.1039/C6MD00450D Mu-type opioid receptor 2
28603600 10.1039/C6MD00450D Kappa-type opioid receptor 2

Data from ChEMBL 36 via Core Engine