Compound Detail
CHEMBL481854
MADECASSIC ACID Enter ChEMBL ID:
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL481854 |
| Name | MADECASSIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRAUVHZJPXOEIF-AOLYGAPISA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.00
ALogP
5
HBA
5
HBD
118.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.91
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.91 | 4.91 | 12380.0 | 3 |
| Adenylate cyclase CHEMBL5755 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 12380.0 | nM | 4.91 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 12380.01 | nM | 4.91 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 12380.0 | nM | 4.91 | Inhibition of PTP1B (unknown origin) | - |
| Adenylate cyclase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAM... | 18630896 |
Literature References
Data from ChEMBL 36 via Core Engine