Compound Detail
CHEMBL1909065
MADURAMICIN ACID 🧪 Phase II
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🧪 Phase II
CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1909065 |
| Name | MADURAMICIN ACID |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | RWVUEZAROXKXRT-VQLSFVLHSA-N |
17
Targets
33
Activities
2
Assay Types
0
PK Parameters
2
Publications
3
Known Names
Molecular Properties
917.1
MW (Da)
4.32
ALogP
16
HBA
4
HBD
208.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 17 meas. best 8.77
Ki 16 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 8.87 | 8.87 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.63 | 6.63 | 234.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.63 | 6.63 | 234.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.39 | 6.39 | 405.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.26 | 6.26 | 554.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 607.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.15 | 6.15 | 702.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 5.95 | 5.95 | 1128.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 5.87 | 5.87 | 1351.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.84 | 5.84 | 1454.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 5.58 | 5.58 | 2616.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 5.54 | 5.54 | 2908.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 5.48 | 5.48 | 3337.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | IC50 | 5.33 | 5.33 | 4726.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine