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Compound Detail

CHEMBL326962

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O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326962
Phase Preclinical
Structure Type MOL
InChI Key HWOUIMXZGKRMNK-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.34
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.90
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 C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 10 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.78 7.78 16.7 2
Kappa-type opioid receptor
CHEMBL237
 IC50 7.25 7.25 56.1 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.8 6.8 160.0 1
Nociceptin receptor
CHEMBL2014
 IC50 6.47 6.47 340.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.25 6.25 557.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.02 6.02 947.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.92 5.92 1190.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 16.7 nM 7.78 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Mu-type opioid receptor IC50 = 16.7 nM 7.78 Binding affinity against mu opiate receptor 11585444
Kappa-type opioid receptor IC50 = 56.1 nM 7.25 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 56.1 nM 7.25 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
D(3) dopamine receptor IC50 = 160.0 nM 6.8 Inhibition of human dopamine receptor D3 11585444
Nociceptin receptor IC50 = 340.0 nM 6.47 Inhibition of human ORL1 orphanin receptor 11585444
D(2) dopamine receptor IC50 = 557.0 nM 6.25 Inhibition of human dopamine receptor D2 11585444
D(4) dopamine receptor IC50 = 947.0 nM 6.02 Inhibition of human dopamine receptor D4.4 11585444
Delta-type opioid receptor IC50 = 1190.0 nM 5.92 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 1190.0 nM 5.92 Inhibition of ligand binding to human delta opioid receptor. 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(2) dopamine receptor 1
11585444 10.1021/jm010878g D(3) dopamine receptor 1
11585444 10.1021/jm010878g D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine