Compound Detail
CHEMBL871
ETIDRONIC ACID 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL871 |
| Name | ETIDRONIC ACID |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | DBVJJBKOTRCVKF-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
3
Targets
7
Activities
3
Assay Types
2
PK Parameters
20
Publications
6
Known Names
2
Indications
Molecular Properties
206.0
MW (Da)
-0.99
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1977 |
| Availability | Discontinued |
| Chirality | Achiral |
Indications
Bone Diseases Pseudoxanthoma Elasticum
ATC Classification
M05BA01
etidronic acid
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: DRUGS FOR TREATMENT OF BONE DISEASES
Activity Summary
EC50 3 meas. best 6.48
IC50 3 meas. best 4.0
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type IV secretion-like conjugative transfer relaxase protein TraI CHEMBL4296318 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Escherichia coli CHEMBL354 | EC50 | 6.48 | 5.74 | 330.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 55.0 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type IV secretion-like conjugative transfer relaxase protein TraI | Ki | = | 3.0 | nM | 8.52 | Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as o... | 17630285 |
| Escherichia coli | EC50 | = | 330.0 | nM | 6.48 | Inhibition of conjugate DNA transfer between tetracycline-resistant F plasmid po... | 17630285 |
| Escherichia coli | EC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against tetracycline-resistant F plasmid positive Escherichia coli ... | 17630285 |
| Rattus norvegicus | IC50 | = | 100000.0 | nM | 4.0 | Compound was evaluated for inhibitory activity against bone resorption in avian ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 363 |
| 16472241 | 10.2174/1570163043334794 | Hepatotoxicity | 18 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | Unchecked | 11 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | NON-PROTEIN TARGET | 8 |
| 17630285 | 10.1073/pnas.0702760104 | Escherichia coli | 7 |
| 17630285 | 10.1073/pnas.0702760104 | Type IV secretion-like conjugative transfer relaxase protein TraI | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| 22931300 | 10.1021/tx300075j | Liver microsomes | 2 |
| 22931300 | 10.1021/tx300075j | Cytochrome P450 3A4 | 2 |
| 22931300 | 10.1021/tx300075j | Cytochrome P450 2D6 | 1 |
| 22931300 | 10.1021/tx300075j | Cytochrome P450 2C9 | 1 |
| 22931300 | 10.1021/tx300075j | Cytochrome P450 2C19 | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine