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Compound Detail

CHEMBL1774949

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O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774949
Phase Preclinical
Structure Type MOL
InChI Key GPYPKJSWTUPINZ-MXCPSUOYSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

805.2
MW (Da)
10.15
ALogP
7
HBA
1
HBD
79.3
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 C52H72N2O5
MW 805.16
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 0.69

Activity Summary

Ki 3 meas. best 10.14
EC50 2 meas. best 9.08
IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.14 10.14 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 10.05 10.05 0.1 1
Kappa-type opioid receptor
CHEMBL237
 EC50 9.08 9.08 0.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.92 8.92 1.2 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.47 8.47 3.4 1
Kappa-type opioid receptor
CHEMBL237
 IC50 8.43 8.43 3.7 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.073 nM 10.14 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Mu-type opioid receptor Ki = 0.089 nM 10.05 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Kappa-type opioid receptor EC50 = 0.84 nM 9.08 Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... 21482470
Mu-type opioid receptor EC50 = 1.2 nM 8.92 Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... 21482470
Mu-type opioid receptor IC50 = 3.4 nM 8.47 Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... 21482470
Kappa-type opioid receptor IC50 = 3.7 nM 8.43 Antagonist activity at human kappa-opioid receptor expressed in CHO cells assess... 21482470
Delta-type opioid receptor Ki = 8.0 nM 8.1 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