Compound Detail
CHEMBL503883
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CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL503883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCINICONZNJXQF-LYTKHFMESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
853.9
MW (Da)
3.74
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 6.335 | 5.0 | 2 |
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 4.15 | 4.15 | 71500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 0.05 | nM | 10.3 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 28240909 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition of MAPK/ERK signaling pathway in human NCI-H1975 cells | 38295689 |
| Unchecked | IC50 | = | 42700.0 | nM | 4.37 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... | 28240909 |
| Saccharomyces cerevisiae | IC50 | = | 71500.0 | nM | 4.15 | Antifungal activity against Saccharomyces cerevisiae AD18 assessed as fungal gro... | 32527458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527458 | 10.1016/j.bmcl.2020.127285 | Saccharomyces cerevisiae | 2 |
| - | 10.1021/np50067a001 | KB | 1 |
| 14987066 | 10.1021/np030346y | KB | 1 |
| 2878063 | 10.1021/np50046a018 | KB | 1 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | Unchecked | 1 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | HeLa | 1 |
| 38295689 | 10.1016/j.ejmech.2023.116117 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine