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Compound Detail

CHEMBL3634516

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COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634516
Phase Preclinical
Structure Type MOL
InChI Key PAVYSOUZQLFNIW-IRFCIJBXSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
3.83
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29Cl2N3O3
MW 454.40
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

Ki 9 meas. best 9.6
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.6 9.3633 0.2 3
Kappa-type opioid receptor
CHEMBL237
 EC50 8.7 8.7 2.0 2
Mu-type opioid receptor
CHEMBL4354
 Ki 7.37 7.37 43.0 2
Delta-type opioid receptor
CHEMBL269
 Ki 7.24 6.92 58.0 2
Unchecked
CHEMBL612545
 Ki 7.24 6.92 58.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.25 nM 9.6 Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain memb... 26411794
Kappa-type opioid receptor Ki = 0.25 nM 9.6 Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain... 28218838
Kappa-type opioid receptor Ki = 1.3 nM 8.89 Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mi... 30543421
Kappa-type opioid receptor EC50 = 2.0 nM 8.7 Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by... 26411794
Kappa-type opioid receptor EC50 = 2.0 nM 8.7 Agonist activity at recombinant human kappa-type opioid receptor expressed in HE... 28218838
Mu-type opioid receptor Ki = 43.0 nM 7.37 Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane ... 26411794
Mu-type opioid receptor Ki = 43.0 nM 7.37 Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membr... 28218838
Delta-type opioid receptor Ki = 58.0 nM 7.24 Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane afte... 26411794
Unchecked Ki = 58.0 nM 7.24 Displacement of [3H]DPDPE from delta-type opioid receptor in guinea pig brain me... 28218838
Unchecked Ki = 252.0 nM 6.6 Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 ... 28218838
Delta-type opioid receptor Ki = 250.0 nM 6.6 Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1... 30543421

Literature References

PubMed DOI Target Context # Activities
28218838 10.1021/acs.jmedchem.6b01868 Mus musculus 16
28218838 10.1021/acs.jmedchem.6b01868 Unchecked 5
26411794 10.1016/j.bmcl.2015.09.040 Kappa-type opioid receptor 3
28218838 10.1021/acs.jmedchem.6b01868 Kappa-type opioid receptor 3
30543421 10.1021/acs.jmedchem.8b01609 Delta-type opioid receptor 2
26411794 10.1016/j.bmcl.2015.09.040 Mu-type opioid receptor 1
26411794 10.1016/j.bmcl.2015.09.040 Delta-type opioid receptor 1
26411794 10.1016/j.bmcl.2015.09.040 Opioid receptor (mu and kappa) 1
26411794 10.1016/j.bmcl.2015.09.040 Unchecked 1
28218838 10.1021/acs.jmedchem.6b01868 Mu-type opioid receptor 1
28218838 10.1021/acs.jmedchem.6b01868 Sigma non-opioid intracellular receptor 1 1
30543421 10.1021/acs.jmedchem.8b01609 Mu-type opioid receptor 1
30543421 10.1021/acs.jmedchem.8b01609 Kappa-type opioid receptor 1
30543421 10.1021/acs.jmedchem.8b01609 Sigma non-opioid intracellular receptor 1 1
30543421 10.1021/acs.jmedchem.8b01609 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine