METOLAZONE
ID: CHEMBL878
Name: METOLAZONE
Max Phase:
Approved
Learn more
First Approval: 1973
Molecular Formula: C16H16ClN3O3S
Molecular Weight: 365.84
Molecule Type: Small molecule
Synonyms and Trade Names:
METAZOLINE
METOLAZONA
METOLAZONE
METOZALONE
NORMELAN
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Scientific Literature
PubChem BioAssays
DrugMatrix
AstraZeneca DMPK/physicochemical
United States Adopted Names (USAN)
SARS-CoV-2 Screening Data
Clinical Candidate Compounds
SureChEMBL Patent Bioactivity Data
FDA Orange Book Drugs
British National Formulary (BNF)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
Fraunhofer Institute HDAC6 screening
IMI-CARE SARS-CoV-2 Data
EMBL Heidelberg Gut Microbiome–host Interactions
Karolinska Institute dNTPase SAMHD1 screening
Alternative forms of compound CHEMBL878
5
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| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Heart Failure
|
congestive heart failure
heart failure
| 4 | |||
| 2. |
Toxemia
|
preeclampsia
| 4 | |||
| 3. |
Cardiovascular Diseases
|
cardiovascular disease
| 4 | |||
| 4. |
Hypertension
|
hypertension
| 4 | |||
| 5. |
Renal Insufficiency, Chronic
|
chronic kidney disease
| 2 |
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out of 5 records
5
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out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Thiazide-sensitive sodium-chloride cotransporter inhibitor
|
INHIBITOR
|
Thiazide-sensitive sodium-chloride cotransporter
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
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Compounds similar to CHEMBL878
Compounds with at least 85% similarity.
1
1 out of 1
Bioactivity Summary
Total
562
IC50
Ki
AC50
Biotransformation
Potency
Ratio
Papp
Kinact
Inhibition
Ac50
CL
FA
Vdss
Activity
CL_renal
Fu
Hepatotoxicity
Hepatotoxicity (acute)
Hepatotoxicity (moderate)
Log Pe
Other
Assay Summary
Total
415
B - Binding
A - ADME
F - Functional
T - Toxicity
P - Physicochemical
Target Summary
Total
166
Membrane receptor
Enzyme
N/A
Transcription factor
Ion channel
Transporter
Unclassified protein
Epigenetic regulator
Other cytosolic protein
Histogram Settings
|
Total
35
Journal:
J Med Chem
N/A
Eur J Med Chem
Drug Metab Dispos
Nat Chem Biol
Gastroenterol Clin Biol
Bioorg Med Chem Lett
Chem Res Toxicol
Bioorg Med Chem
PLoS Comput Biol
Mol Pharmacol
Drug Discov Today
Nature
Nat Commun
iScience
The table below displays ChEMBL targets which are predicted to interact with METOLAZONE (CHEMBL878). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not METOLAZONE (CHEMBL878) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | empty | inactive | both | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | active | 6 |
Molecular Weight:
365.84
Molecular Weight (Monoisotopic):
365.0601
AlogP:
2.71
#Rotatable Bonds:
2
Polar Surface Area:
92.50
Molecular Species:
NEUTRAL
HBA:
4
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.54
CX Basic pKa:
--
CX LogP:
2.94
CX LogD:
2.94
Aromatic Rings:
2
Heavy Atoms:
24
QED Weighted:
0.86
Np Likeness Score:
-1.18
UniChem Connectivity Layer Cross References for
CHEMBL878
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL878 | ||||
| CHEMBL1356161 | ||||
| DB00524 | ||||
| 4838 | ||||
| 64354 |
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