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Compound Detail

CHEMBL95654

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CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(N=C=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95654
Phase Preclinical
Structure Type MOL
InChI Key GJRRIUVXFQLNIK-OAQYLSRUSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
5.57
ALogP
4
HBA
0
HBD
35.9
PSA (Ų)
0.41
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 C22H23Cl2N3OS
MW 448.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.74 8.74 1.8 1
Cavia porcellus
CHEMBL369
 IC50 7.41 7.41 38.6 1
Mus musculus
CHEMBL375
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 1.8 nM 8.74 Tested for inhibitory concentration against [3H]U-69593 binding at sites of kapp... 8071934
Cavia porcellus IC50 = 38.6 nM 7.41 Tested for agonist potency by conducting tests on electrically stimulated guinea... 7799399
Mus musculus IC50 = 40.0 nM 7.4 Tested for agonist potency by conducting tests on mouse vas deferens preparation 7799399
Unchecked IC50 = 430.0 nM 6.37 Tested for inhibitory concentration against [3H]bremazocine binding to total sit... 8071934

Literature References

PubMed DOI Target Context # Activities
8071934 10.1021/jm00044a006 Kappa-type opioid receptor 10
7799399 10.1021/jm00052a008 Mus musculus 4
7799399 10.1021/jm00052a008 Kappa-type opioid receptor 2
7799399 10.1021/jm00052a008 Delta-type opioid receptor 2
7799399 10.1021/jm00052a008 Mu-type opioid receptor 2
8071934 10.1021/jm00044a006 Unchecked 1
8071934 10.1021/jm00044a006 Mu-type opioid receptor 1
8071934 10.1021/jm00044a006 Delta-type opioid receptor 1
7799399 10.1021/jm00052a008 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine