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Compound Detail

CHEMBL325750

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O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325750
Phase Preclinical
Structure Type MOL
InChI Key QHTFQZNDPJWDIE-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.62
ALogP
6
HBA
1
HBD
61.4
PSA (Ų)
0.76
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 C20H21N5OS
MW 379.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 11 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.6 7.565 24.9 2
D(3) dopamine receptor
CHEMBL234
 IC50 7.54 7.54 29.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 6.98 6.98 104.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 6.91 6.91 123.0 1
Nociceptin receptor
CHEMBL2014
 IC50 6.12 6.12 758.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 5.73 5.73 1880.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.38 5.38 4120.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 5.37 5.37 4250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 24.9 nM 7.6 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
D(3) dopamine receptor IC50 = 29.0 nM 7.54 Inhibition of human dopamine receptor D3 11585444
Mu-type opioid receptor IC50 = 29.4 nM 7.53 Binding affinity against mu opiate receptor 11585444
Kappa-type opioid receptor IC50 = 104.0 nM 6.98 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 104.0 nM 6.98 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
D(2) dopamine receptor IC50 = 123.0 nM 6.91 Inhibition of human dopamine receptor D2 11585444
Nociceptin receptor IC50 = 758.0 nM 6.12 Inhibition of human ORL1 orphanin receptor 11585444
D(4) dopamine receptor IC50 = 1880.0 nM 5.73 Inhibition of human dopamine receptor D4.4 11585444
Delta-type opioid receptor IC50 = 4120.0 nM 5.38 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 4120.0 nM 5.38 Inhibition of ligand binding to human delta opioid receptor. 11585444
Adrenergic receptor alpha-1 IC50 = 4250.0 nM 5.37 Inhibition of alpha-1 adrenergic 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 Adrenergic receptor alpha-1 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