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Compound Detail

CHEMBL1773091

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CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1773091
Phase Preclinical
Structure Type MOL
InChI Key OVPROZAAWKHKOP-GFMHJGOASA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

615.9
MW (Da)
8.08
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.11
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 C39H53NO5
MW 615.86
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.51

Activity Summary

Ki 3 meas. best 9.82
EC50 2 meas. best 8.77
IC50 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.82 9.82 0.1 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.64 9.64 0.2 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.77 8.77 1.7 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.68 8.68 2.1 1
Kappa-type opioid receptor
CHEMBL237
 IC50 8.19 8.19 6.4 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.12 8.12 7.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Kappa-type opioid receptor Ki = 0.23 nM 9.64 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Mu-type opioid receptor EC50 = 1.7 nM 8.77 Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... 21482470
Kappa-type opioid receptor EC50 = 2.1 nM 8.68 Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... 21482470
Kappa-type opioid receptor IC50 = 6.4 nM 8.19 Antagonist activity at human kappa-opioid receptor expressed in CHO cells assess... 21482470
Mu-type opioid receptor IC50 = 7.6 nM 8.12 Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... 21482470
Delta-type opioid receptor Ki = 14.0 nM 7.85 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