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Compound Detail

CHEMBL115222

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CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115222
Phase Preclinical
Structure Type MOL
InChI Key YNPHJHPQIGUKLL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
2.46
ALogP
6
HBA
1
HBD
74.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClN4O4
MW 470.96
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 9.05 9.05 0.9 2
Kappa-type opioid receptor
CHEMBL237
 IC50 8.68 8.68 2.1 2
Delta-type opioid receptor
CHEMBL236
 IC50 7.94 7.94 11.4 2
Nociceptin receptor
CHEMBL2014
 IC50 7.72 7.72 19.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 5.71 5.71 1930.0 1
D(2) dopamine receptor
CHEMBL217
 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 = 0.9 nM 9.05 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Mu-type opioid receptor IC50 = 0.9 nM 9.05 Binding affinity against mu opiate receptor 11585444
Kappa-type opioid receptor IC50 = 2.1 nM 8.68 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 2.1 nM 8.68 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
Delta-type opioid receptor IC50 = 11.4 nM 7.94 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 11.4 nM 7.94 Inhibition of ligand binding to human delta opioid receptor. 11585444
Nociceptin receptor IC50 = 19.0 nM 7.72 Inhibition of human ORL1 orphanin receptor 11585444
D(3) dopamine receptor IC50 = 1930.0 nM 5.71 Inhibition of human dopamine receptor D3 11585444
D(2) dopamine receptor IC50 = 2120.0 nM 5.67 Inhibition of human dopamine receptor D2 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

Data from ChEMBL 36 via Core Engine