Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1774948

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(OC)[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 CHEMBL1774948
Phase Preclinical
Structure Type MOL
InChI Key SBPDOXVIBVEBTB-UEIGNXNKSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

835.1
MW (Da)
7.86
ALogP
10
HBA
1
HBD
114.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H66N2O8
MW 835.09
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 1.02

Activity Summary

Ki 3 meas. best 9.85
EC50 2 meas. best 8.0
IC50 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.85 9.85 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.26 9.26 0.6 1
Kappa-type opioid receptor
CHEMBL237
 IC50 8.11 8.11 7.7 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.0 8.0 10.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.75 7.75 18.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.72 7.72 19.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Mu-type opioid receptor Ki = 0.55 nM 9.26 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Kappa-type opioid receptor IC50 = 7.7 nM 8.11 Antagonist activity at human kappa-opioid receptor expressed in CHO cells assess... 21482470
Mu-type opioid receptor EC50 = 10.0 nM 8.0 Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... 21482470
Kappa-type opioid receptor EC50 = 18.0 nM 7.75 Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... 21482470
Mu-type opioid receptor IC50 = 19.0 nM 7.72 Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... 21482470
Delta-type opioid receptor Ki = 39.0 nM 7.41 Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... 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