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Compound Detail

CHEMBL1774950

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C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774950
Phase Preclinical
Structure Type MOL
InChI Key ZBRHLKCYFJFMJO-XYIWGVFMSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

821.1
MW (Da)
7.20
ALogP
10
HBA
2
HBD
125.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H64N2O8
MW 821.07
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 0.94

Activity Summary

Ki 3 meas. best 9.55
EC50 2 meas. best 8.7
IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.55 9.55 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.09 9.09 0.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.7 8.7 2.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.92 7.92 12.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.47 7.47 34.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.46 7.46 35.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.28 nM 9.55 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Mu-type opioid receptor Ki = 0.82 nM 9.09 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Mu-type opioid receptor EC50 = 2.0 nM 8.7 Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... 21482470
Kappa-type opioid receptor EC50 = 12.0 nM 7.92 Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... 21482470
Mu-type opioid receptor IC50 = 34.0 nM 7.47 Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... 21482470
Delta-type opioid receptor Ki = 35.0 nM 7.46 Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... 21482470
Kappa-type opioid receptor IC50 = 49.0 nM 7.31 Antagonist activity at human kappa-opioid receptor expressed in CHO cells assess... 21482470

Literature References

PubMed DOI Target Context # Activities
21482470 10.1016/j.bmc.2011.03.052 Mu-type opioid receptor 5
21482470 10.1016/j.bmc.2011.03.052 Kappa-type opioid receptor 5
21482470 10.1016/j.bmc.2011.03.052 Unchecked 2
21482470 10.1016/j.bmc.2011.03.052 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine