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Compound Detail

CHEMBL377789

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C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377789
Phase Preclinical
Structure Type MOL
InChI Key GZDNGLGWJBOMSN-CHCCDMOGSA-N
3
Targets
23
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
6.26
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38N2O
MW 478.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.17

Activity Summary

Ki 13 meas. best 9.59
EC50 6 meas. best 9.07
IC50 4 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.59 9.534 0.3 5
Delta-type opioid receptor
CHEMBL236
 Ki 9.13 9.13 0.7 4
Mu-type opioid receptor
CHEMBL233
 EC50 9.07 9.07 0.8 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.74 8.74 1.8 4
Delta-type opioid receptor
CHEMBL236
 EC50 8.52 8.52 3.0 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.52 8.4667 3.0 3
Mu-type opioid receptor
CHEMBL233
 IC50 8.46 7.23 3.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.26 nM 9.59 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 23142613
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16942039
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells 17935988
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 18417347
Delta-type opioid receptor Ki = 0.74 nM 9.13 Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... 23142613
Delta-type opioid receptor Ki = 0.74 nM 9.13 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 18417347
Delta-type opioid receptor Ki = 0.74 nM 9.13 Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cell... 17935988
Delta-type opioid receptor Ki = 0.74 nM 9.13 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 16942039
Mu-type opioid receptor EC50 = 0.85 nM 9.07 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23142613
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 18417347
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells 17935988
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... 16942039
Kappa-type opioid receptor EC50 = 3.0 nM 8.52 Agonist activity at human kappa opioid receptor expressed in CHO cell membrane a... 23434225
Delta-type opioid receptor EC50 = 3.0 nM 8.52 Agonist activity at human delta opioid receptor expressed in CHO cell membrane b... 17935988
Delta-type opioid receptor EC50 = 3.0 nM 8.52 Antagonist activity against human delta opioid receptor expressed in CHO cells a... 16942039
Kappa-type opioid receptor EC50 = 3.0 nM 8.52 Antagonist activity against human kappa opioid receptor expressed in CHO cells a... 16942039
Mu-type opioid receptor IC50 = 3.5 nM 8.46 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Kappa-type opioid receptor EC50 = 4.4 nM 8.36 Agonist activity at human kappa opioid receptor expressed in CHO cell membrane b... 17935988

Literature References

PubMed DOI Target Context # Activities
16942039 10.1021/jm060278n Mu-type opioid receptor 5
16942039 10.1021/jm060278n Delta-type opioid receptor 5
16942039 10.1021/jm060278n Kappa-type opioid receptor 5
17935988 10.1016/j.bmcl.2007.09.082 Mu-type opioid receptor 5
17935988 10.1016/j.bmcl.2007.09.082 Kappa-type opioid receptor 4
17935988 10.1016/j.bmcl.2007.09.082 Delta-type opioid receptor 3
23434225 10.1016/j.bmcl.2013.01.117 Kappa-type opioid receptor 3
23434225 10.1016/j.bmcl.2013.01.117 Mu-type opioid receptor 3
23142613 10.1016/j.bmcl.2012.10.081 Unchecked 2
18417347 10.1016/j.bmc.2008.03.066 Mu-type opioid receptor 1
18417347 10.1016/j.bmc.2008.03.066 Delta-type opioid receptor 1
18417347 10.1016/j.bmc.2008.03.066 Kappa-type opioid receptor 1
23142613 10.1016/j.bmcl.2012.10.081 Kappa-type opioid receptor 1
23142613 10.1016/j.bmcl.2012.10.081 Delta-type opioid receptor 1
23142613 10.1016/j.bmcl.2012.10.081 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine