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Compound Detail

CHEMBL115652

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O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115652
Phase Preclinical
Structure Type MOL
InChI Key QATNQFJQXRFOHL-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
3.00
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O3
MW 399.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 8.7 8.7 2.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 8.24 8.24 5.7 2
Nociceptin receptor
CHEMBL2014
 IC50 7.01 7.01 97.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 6.86 6.86 138.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.24 6.24 581.0 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 5.96 5.96 1110.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 5.67 5.67 2120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 2.0 nM 8.7 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Mu-type opioid receptor IC50 = 2.0 nM 8.7 Binding affinity against mu opiate receptor 11585444
Kappa-type opioid receptor IC50 = 5.7 nM 8.24 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 5.7 nM 8.24 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
Nociceptin receptor IC50 = 97.0 nM 7.01 Inhibition of human ORL1 orphanin receptor 11585444
Delta-type opioid receptor IC50 = 138.0 nM 6.86 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 138.0 nM 6.86 Inhibition of ligand binding to human delta opioid receptor. 11585444
Sigma non-opioid intracellular receptor 1 IC50 = 581.0 nM 6.24 Inhibition of sigma receptor 11585444
Voltage-gated L-type calcium channel IC50 = 1110.0 nM 5.96 Binding affinity against L-type calcium channel verapamil site 11585444
D(3) dopamine receptor IC50 = 2120.0 nM 5.67 Inhibition of human dopamine receptor D3 11585444

Literature References

PubMed DOI Target Context # Activities
11585443 10.1021/jm010877o No relevant target 2
11585443 10.1021/jm010877o Mu-type opioid receptor 1
11585443 10.1021/jm010877o Kappa-type opioid receptor 1
11585443 10.1021/jm010877o Delta-type opioid receptor 1
11585444 10.1021/jm010878g Mu-type opioid receptor 1
11585444 10.1021/jm010878g Kappa-type opioid receptor 1
11585444 10.1021/jm010878g Delta-type opioid receptor 1
11585444 10.1021/jm010878g Nociceptin receptor 1
11585444 10.1021/jm010878g D(3) dopamine receptor 1
11585444 10.1021/jm010878g Sigma non-opioid intracellular receptor 1 1
11585444 10.1021/jm010878g Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine