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Compound Detail

CHEMBL1724868

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Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1724868
Phase Preclinical
Structure Type MOL
InChI Key WXARHUFBCYJOBN-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

558.5
MW (Da)
4.88
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32BrN3O3S
MW 558.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 6.78 6.2438 168.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 168.0 nM 6.78 Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... 25593096
Kappa-type opioid receptor IC50 = 570.0 nM 6.24 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 570.0 nM 6.24 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high c... 24690494
Kappa-type opioid receptor IC50 = 662.0 nM 6.18 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 660.0 nM 6.18 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by Discov... 24690494
Kappa-type opioid receptor IC50 = 660.0 nM 6.18 Antagonist activity against human kappa opioid receptor by DiscoveRx beta-arrest... 25593096
Kappa-type opioid receptor IC50 = 750.0 nM 6.12 Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... 25593096
Kappa-type opioid receptor IC50 = 937.0 nM 6.03 Antagonist activity against human kappa opioid receptor expressed in human U2OS ... 25593096

Literature References

PubMed DOI Target Context # Activities
25593096 10.1016/j.bmc.2014.12.033 Kappa-type opioid receptor 6
24690494 10.1016/j.bmcl.2014.03.040 Kappa-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

Data from ChEMBL 36 via Core Engine