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Compound Detail

CHEMBL1329455

MOLSIDOMINE
🧪 Phase II
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🧪 Phase II
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329455
Name MOLSIDOMINE
Phase Phase II
Structure Type MOL
InChI Key XLFWDASMENKTKL-UHFFFAOYSA-N
Therapeutic ✓ Yes
Active Moiety CHEMBL1200689

Known Names

CAS 276 CAS-276 CAS276 Corvasal Corvaton mite Corvaton ret Molsidomina Molsidomine Morsydomine NSC-757398
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
20
Publications
10
Known Names
1
Indications

Molecular Properties

242.2
MW (Da)
0.09
ALogP
6
HBA
0
HBD
82.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Prodrug
USAN Stem -sidomine
USAN Year 1980

Extended Properties

Molecular Formula C9H14N4O4
MW 242.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.64

Indications

Cardiovascular Diseases

ATC Classification

C01DX12
molsidomine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CARDIAC THERAPY

Activity Summary

EC50 1 meas. best 4.75
IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thoracic aorta
CHEMBL2367449
 EC50 4.75 4.75 18000.0 1
Estrogen receptor
CHEMBL206
 IC50 4.61 4.61 24673.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 805920.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thoracic aorta EC50 = 18000.0 nM 4.75 Vasodilatory activity in denuded Wistar rat thoracic aorta assessed as relaxatio... 29057050
Estrogen receptor IC50 = 24673.94 nM 4.61 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Literature References

PubMed DOI Target Context # Activities
29057050 10.1021/acsmedchemlett.7b00264 Oryctolagus cuniculus 4
20014752 10.1021/tx900326k Hepatotoxicity 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
29057050 10.1021/acsmedchemlett.7b00264 Thoracic aorta 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine