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Compound Detail

CHEMBL1455045

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COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1455045
Phase Preclinical
Structure Type MOL
InChI Key AMWSWALKGNCXCX-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
1.99
ALogP
8
HBA
1
HBD
84.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O3
MW 474.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.76

Activity Summary

IC50 12 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 6.76 6.0017 173.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 173.0 nM 6.76 Antagonist at KOR expressed in human U2OS cells measured by High content imaging... 34998058
Kappa-type opioid receptor IC50 = 205.0 nM 6.69 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 243.0 nM 6.61 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 670.0 nM 6.17 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 1070.0 nM 5.97 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 1300.0 nM 5.89 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high c... 24690494
Kappa-type opioid receptor IC50 = 1323.0 nM 5.88 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Kappa-type opioid receptor IC50 = 1670.0 nM 5.78 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 1950.0 nM 5.71 Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by Discov... 24690494
Kappa-type opioid receptor IC50 = 2170.0 nM 5.66 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Kappa-type opioid receptor IC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -
Kappa-type opioid receptor IC50 = 4140.0 nM 5.38 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -

Literature References

PubMed DOI Target Context # Activities
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
34998058 10.1016/j.ejmech.2021.114085 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine