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Compound Detail

CHEMBL1455766

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Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1455766
Phase Preclinical
Structure Type MOL
InChI Key JEJWQCTZDAJWOX-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.11
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O3S
MW 479.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.61

Activity Summary

IC50 13 meas. best 6.86
Ki 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3614
 Ki 7.3 7.3 50.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 6.86 6.1867 138.0 12
Mu-type opioid receptor
CHEMBL233
 Ki 6.51 6.51 306.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.96 5.96 1088.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 50.0 nM 7.3 Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed i... 25593096
Kappa-type opioid receptor IC50 = 138.0 nM 6.86 Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... 25593096
Mu-type opioid receptor Ki = 306.0 nM 6.51 Binding affinity to mu opioid receptor (unknown origin) 25593096
Kappa-type opioid receptor IC50 = 401.0 nM 6.4 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 403.0 nM 6.39 Antagonist activity against human kappa opioid receptor expressed in human U2OS ... 25593096
Kappa-type opioid receptor IC50 = 591.0 nM 6.23 Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... 25593096
Kappa-type opioid receptor IC50 = 818.0 nM 6.09 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Kappa-type opioid receptor IC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 854.0 nM 6.07 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 860.0 nM 6.07 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by Discov... 24690494
Kappa-type opioid receptor IC50 = 860.0 nM 6.07 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high c... 24690494
Kappa-type opioid receptor IC50 = 860.0 nM 6.07 Antagonist activity against human kappa opioid receptor by DiscoveRx beta-arrest... 25593096
Kappa-type opioid receptor IC50 = 908.0 nM 6.04 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Delta-type opioid receptor Ki = 1088.0 nM 5.96 Binding affinity to delta opioid receptor (unknown origin) 25593096
Kappa-type opioid receptor IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Mu-type opioid receptor IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image... -

Literature References

PubMed DOI Target Context # Activities
25593096 10.1016/j.bmc.2014.12.033 Kappa-type opioid receptor 7
24690494 10.1016/j.bmcl.2014.03.040 Kappa-type opioid receptor 2
25593096 10.1016/j.bmc.2014.12.033 Mu-type opioid receptor 2
25593096 10.1016/j.bmc.2014.12.033 Delta-type opioid receptor 2
24690494 10.1016/j.bmcl.2014.03.040 Mu-type opioid receptor 1
24690494 10.1016/j.bmcl.2014.03.040 Delta-type opioid receptor 1
24690494 10.1016/j.bmcl.2014.03.040 5-hydroxytryptamine receptor 2B 1
24690494 10.1016/j.bmcl.2014.03.040 Histamine H1 receptor 1
24690494 10.1016/j.bmcl.2014.03.040 Muscarinic acetylcholine receptor M1 1
24690494 10.1016/j.bmcl.2014.03.040 Muscarinic acetylcholine receptor M2 1
24690494 10.1016/j.bmcl.2014.03.040 Muscarinic acetylcholine receptor M3 1
24690494 10.1016/j.bmcl.2014.03.040 Muscarinic acetylcholine receptor M4 1
24690494 10.1016/j.bmcl.2014.03.040 Sodium-dependent noradrenaline transporter 1
24690494 10.1016/j.bmcl.2014.03.040 Sigma non-opioid intracellular receptor 1 1
24690494 10.1016/j.bmcl.2014.03.040 Liver microsome 1
24690494 10.1016/j.bmcl.2014.03.040 Alpha-2C adrenergic receptor 1

Data from ChEMBL 36 via Core Engine