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Compound Detail

CHEMBL2417568

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O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2417568
Phase Preclinical
Structure Type MOL
InChI Key ZPOAEHPRIWDCTN-STKWSZKVSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
3.01
ALogP
7
HBA
4
HBD
115.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N3O5
MW 513.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.74

Activity Summary

Ki 6 meas. best 9.35
EC50 2 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 9.35 9.35 0.5 2
Mu-type opioid receptor
CHEMBL2858
 EC50 8.97 8.97 1.1 2
Kappa-type opioid receptor
CHEMBL4329
 Ki 8.4 8.4 4.0 2
Delta-type opioid receptor
CHEMBL3222
 Ki 7.48 7.48 32.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.45 nM 9.35 Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cel... 23948248
Mu-type opioid receptor Ki = 0.45 nM 9.35 Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs... 25783191
Mu-type opioid receptor EC50 = 1.06 nM 8.97 Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as ... 23948248
Mu-type opioid receptor EC50 = 1.06 nM 8.97 Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ... 25783191
Kappa-type opioid receptor Ki = 4.0 nM 8.4 Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in... 23948248
Kappa-type opioid receptor Ki = 4.0 nM 8.4 Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.... 25783191
Delta-type opioid receptor Ki = 32.8 nM 7.48 Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in C... 23948248
Delta-type opioid receptor Ki = 32.8 nM 7.48 Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 ... 25783191

Literature References

PubMed DOI Target Context # Activities
23948248 10.1016/j.bmcl.2013.07.043 Mu-type opioid receptor 3
25783191 10.1016/j.bmc.2015.02.055 Mu-type opioid receptor 3
23948248 10.1016/j.bmcl.2013.07.043 Unchecked 2
25783191 10.1016/j.bmc.2015.02.055 Unchecked 2
23948248 10.1016/j.bmcl.2013.07.043 Delta-type opioid receptor 1
23948248 10.1016/j.bmcl.2013.07.043 Kappa-type opioid receptor 1
25783191 10.1016/j.bmc.2015.02.055 Kappa-type opioid receptor 1
25783191 10.1016/j.bmc.2015.02.055 Delta-type opioid receptor 1
25783191 10.1016/j.bmc.2015.02.055 Mus musculus 1

Data from ChEMBL 36 via Core Engine