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Compound Detail

CHEMBL2419121

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COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419121
Phase Preclinical
Structure Type MOL
InChI Key POSDXXHDYYVBFA-OZKNTWEWSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

562.1
MW (Da)
3.97
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.41
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 C31H32ClN3O5
MW 562.07
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.63

Activity Summary

Ki 6 meas. best 9.26
EC50 4 meas. best 8.76
IC50 1 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 9.26 9.26 0.6 2
Mu-type opioid receptor
CHEMBL2858
 EC50 8.76 8.76 1.7 2
Kappa-type opioid receptor
CHEMBL4329
 Ki 7.65 7.65 22.2 2
Mu-type opioid receptor
CHEMBL233
 IC50 7.62 7.62 23.7 1
Kappa-type opioid receptor
CHEMBL4329
 EC50 7.58 7.58 26.4 1
Delta-type opioid receptor
CHEMBL3222
 EC50 7.49 7.49 32.6 1
Delta-type opioid receptor
CHEMBL3222
 Ki 7.47 7.47 33.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.55 nM 9.26 Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cel... 23948248
Mu-type opioid receptor Ki = 0.55 nM 9.26 Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs... 25783191
Mu-type opioid receptor EC50 = 1.74 nM 8.76 Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as ... 23948248
Mu-type opioid receptor EC50 = 1.74 nM 8.76 Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ... 25783191
Kappa-type opioid receptor Ki = 22.2 nM 7.65 Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in... 23948248
Kappa-type opioid receptor Ki = 22.2 nM 7.65 Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.... 25783191
Mu-type opioid receptor IC50 = 23.7 nM 7.62 Antagonist activity at human MOR expressed in CHO cells assessed as inhibition o... 25783191
Kappa-type opioid receptor EC50 = 26.4 nM 7.58 Partial agonist activity at mouse KOR expressed in CHO cells after 1.5 hrs by [3... 25783191
Delta-type opioid receptor EC50 = 32.6 nM 7.49 Agonist activity at mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPga... 25783191
Delta-type opioid receptor Ki = 33.9 nM 7.47 Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in C... 23948248
Delta-type opioid receptor Ki = 33.9 nM 7.47 Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 ... 25783191

Literature References

PubMed DOI Target Context # Activities
25783191 10.1016/j.bmc.2015.02.055 Mu-type opioid receptor 6
25783191 10.1016/j.bmc.2015.02.055 Delta-type opioid receptor 4
25783191 10.1016/j.bmc.2015.02.055 Unchecked 4
23948248 10.1016/j.bmcl.2013.07.043 Mu-type opioid receptor 3
25783191 10.1016/j.bmc.2015.02.055 Kappa-type opioid receptor 3
23948248 10.1016/j.bmcl.2013.07.043 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 Mus musculus 1

Data from ChEMBL 36 via Core Engine