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Compound Detail

CHEMBL2419118

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O=C(Cc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419118
Phase Preclinical
Structure Type MOL
InChI Key NVBRNLISXDHYIA-CBDXKTNESA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
3.23
ALogP
6
HBA
3
HBD
94.9
PSA (Ų)
0.49
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 C31H33N3O4
MW 511.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.64

Activity Summary

Ki 6 meas. best 8.96
EC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL4329
 Ki 8.96 8.96 1.1 2
Mu-type opioid receptor
CHEMBL2858
 Ki 8.92 8.92 1.2 2
Mu-type opioid receptor
CHEMBL2858
 EC50 8.34 8.34 4.6 2
Delta-type opioid receptor
CHEMBL3222
 Ki 7.9 7.9 12.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 1.1 nM 8.96 Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in... 23948248
Kappa-type opioid receptor Ki = 1.1 nM 8.96 Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.... 25783191
Mu-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cel... 23948248
Mu-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs... 25783191
Mu-type opioid receptor EC50 = 4.6 nM 8.34 Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as ... 23948248
Mu-type opioid receptor EC50 = 4.6 nM 8.34 Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ... 25783191
Delta-type opioid receptor Ki = 12.5 nM 7.9 Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in C... 23948248
Delta-type opioid receptor Ki = 12.5 nM 7.9 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

Data from ChEMBL 36 via Core Engine