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Compound Detail

CHEMBL603370

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COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603370
Phase Preclinical
Structure Type MOL
InChI Key HJUAKZYKCANOOZ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
2.91
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H25Cl2N3O3
MW 414.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.42

Activity Summary

IC50 5 meas. best 10.74
Ki 5 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 10.74 9.7833 0.0 3
Unchecked
CHEMBL612545
 IC50 10.74 10.74 0.0 1
Kappa-type opioid receptor
CHEMBL4329
 IC50 10.39 10.39 0.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.44 9.44 0.4 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.44 9.39 0.4 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.35 7.895 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 0.018 nM 10.74 In vitro agonist activity at kappa opioid receptor in rabbit vas deferens. 8393489
Unchecked IC50 = 0.018 nM 10.74 Agonist activity at kappa opioid receptor in rabbit vas deferens 20441176
Kappa-type opioid receptor IC50 = 0.041 nM 10.39 In vitro agonist activity at kappa opioid receptor in rabbit vas deferens. 8393489
Kappa-type opioid receptor IC50 = 0.041 nM 10.39 Agonist activity at KOR in mouse vas deferens assessed as inhibition of electric... 36179400
Mu-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [(3)H]U69593 from mu opioid receptor 20441176
Kappa-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain memb... 26411794
Kappa-type opioid receptor Ki = 0.45 nM 9.35 Displacement of [3H]U69593 from kappa opioid receptor 21481987
Kappa-type opioid receptor Ki = 0.46 nM 9.34 Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by c... 35033825
Kappa-type opioid receptor IC50 = 6.0 nM 8.22 In vitro agonist activity at kappa opioid receptor in rabbit vas deferens. 8393489
Kappa-type opioid receptor Ki = 360.0 nM 6.44 Binding affinity to kappa opioid receptor (unknown origin) 26411794

Literature References

PubMed DOI Target Context # Activities
8393489 10.1021/jm00067a004 Kappa-type opioid receptor 4
26411794 10.1016/j.bmcl.2015.09.040 Kappa-type opioid receptor 4
8393489 10.1021/jm00067a004 Mus musculus 3
8393489 10.1021/jm00067a004 Mu-type opioid receptor 1
8393489 10.1021/jm00067a004 Delta-type opioid receptor 1
8393489 10.1021/jm00067a004 Rattus norvegicus 1
20441176 10.1021/jm100182p Unchecked 1
20441176 10.1021/jm100182p Mu-type opioid receptor 1
21481987 10.1016/j.ejmech.2011.01.064 Kappa-type opioid receptor 1
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
35033825 10.1016/j.ejmech.2021.114079 Kappa-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Kappa-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Mus musculus 1

Data from ChEMBL 36 via Core Engine