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Compound Detail

CHEMBL2419124

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O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2c(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419124
Phase Preclinical
Structure Type MOL
InChI Key AVWCTYGZQSFPNB-XKXSCJQESA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

532.0
MW (Da)
3.96
ALogP
6
HBA
3
HBD
94.9
PSA (Ų)
0.44
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 C30H30ClN3O4
MW 532.04
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.57

Activity Summary

Ki 6 meas. best 8.9
EC50 2 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 8.9 8.9 1.3 2
Mu-type opioid receptor
CHEMBL2858
 EC50 8.58 8.58 2.6 2
Kappa-type opioid receptor
CHEMBL4329
 Ki 7.97 7.97 10.8 2
Delta-type opioid receptor
CHEMBL3222
 Ki 7.1 7.1 79.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.26 nM 8.9 Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cel... 23948248
Mu-type opioid receptor Ki = 1.26 nM 8.9 Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs... 25783191
Mu-type opioid receptor EC50 = 2.62 nM 8.58 Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as ... 23948248
Mu-type opioid receptor EC50 = 2.62 nM 8.58 Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ... 25783191
Kappa-type opioid receptor Ki = 10.8 nM 7.97 Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in... 23948248
Kappa-type opioid receptor Ki = 10.8 nM 7.97 Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.... 25783191
Delta-type opioid receptor Ki = 79.8 nM 7.1 Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in C... 23948248
Delta-type opioid receptor Ki = 79.8 nM 7.1 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