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Compound Detail

CHEMBL1618305

NALOXONAZINE
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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1618305
Name NALOXONAZINE
Phase Preclinical
Structure Type MOL
InChI Key AJPSBXJNFJCCBI-YOHUGVJRSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
3.28
ALogP
10
HBA
4
HBD
130.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42N4O6
MW 650.78
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 0.81

Activity Summary

Ki 5 meas. best 8.84
IC50 3 meas. best 8.14
EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.84 8.6233 1.4 3
Mu-type opioid receptor
CHEMBL233
 IC50 8.14 8.14 7.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.47 7.47 34.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.32 7.32 48.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.07 7.07 85.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 6.87 6.87 136.0 1
ADMET
CHEMBL612558
 EC50 4.8 4.8 16000.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.445 nM 8.84 Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-... 26632862
Mu-type opioid receptor Ki = 2.921 nM 8.53 DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine... -
Mu-type opioid receptor Ki = 3.162 nM 8.5 Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated ... 26632862
Mu-type opioid receptor IC50 = 7.196 nM 8.14 DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine... -
Kappa-type opioid receptor Ki = 34.0 nM 7.47 DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorph... -
Delta-type opioid receptor Ki = 48.0 nM 7.32 DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindo... -
Kappa-type opioid receptor IC50 = 85.0 nM 7.07 DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorph... -
Delta-type opioid receptor IC50 = 136.0 nM 6.87 DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindo... -
ADMET EC50 = 16000.0 nM 4.8 Cytotoxicity against BESM cells after 88 hrs by HTS assay 20547819
Trypanosoma cruzi EC50 = 17000.0 nM 4.77 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM... 20547819

Literature References

PubMed DOI Target Context # Activities
26632862 10.1021/acs.jmedchem.5b01664 Mu-type opioid receptor 2
20547819 10.1128/aac.01777-09 ADMET 1
20547819 10.1128/aac.01777-09 Trypanosoma cruzi 1
20547819 10.1128/aac.01777-09 Unchecked 1

Data from ChEMBL 36 via Core Engine