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Compound Detail

CHEMBL169901

DEBRISOQUIN
🧪 Phase II
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🧪 Phase II
N=C(N)N1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169901
Name DEBRISOQUIN
Phase Phase II
Structure Type MOL
InChI Key JWPGJSVJDAJRLW-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Debrisoquina Debrisoquine
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

175.2
MW (Da)
0.94
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1965

Extended Properties

Molecular Formula C10H13N3
MW 175.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Norepinephrine transporter inhibitor INHIBITOR Sodium-dependent noradrenaline transporter ✓ ✓

Indications

Hypertension

ATC Classification

C02CC04
debrisoquine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: ANTIHYPERTENSIVES

Activity Summary

IC50 8 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 IC50 4.66 4.66 22000.0 1
Transmembrane protease serine 2
CHEMBL1795140
 IC50 4.64 4.4 23000.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 4.62 4.62 23800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.98 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 IC50 = 22000.0 nM 4.66 Antiviral activity against SARS-CoV-2 B.1.1.7 infected in human Calu-3 cells ass... 37284689
Transmembrane protease serine 2 IC50 = 23000.0 nM 4.64 Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC a... 37284689
Cytochrome P450 2D6 IC50 = 23800.0 nM 4.62 Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expresse... 12502361
Transmembrane protease serine 2 IC50 = 70000.0 nM 4.16 Inhibition of TMPRSS2 (247 to 492 residues) (unknown origin) peptidase domain ex... 37284689

Literature References

PubMed DOI Target Context # Activities
19422230 10.1021/jm8011933 Mus musculus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37284689 10.1021/acsmedchemlett.3c00035 Calu-3 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37284689 10.1021/acsmedchemlett.3c00035 Transmembrane protease serine 2 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37284689 10.1021/acsmedchemlett.3c00035 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1
20185316 10.1016/j.bmc.2010.01.068 Trichomonas vaginalis 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
12502361 10.1021/jm0209578 Cytochrome P450 2D6 1
12502361 10.1021/jm0209578 Cytochrome P450 2D3 1

Data from ChEMBL 36 via Core Engine