Compound Detail
CHEMBL3986260
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CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3986260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUFMCVCPZXZQLY-RZAPNLABSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
3.17
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.45 | 31600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 31600.0 | nM | 4.5 | Cytotoxicity against human KB cells by resazurin microplate assay | 27228159 |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against African green monkey Vero cells | 27228159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27228159 | 10.1021/acs.jnatprod.5b00961 | NON-PROTEIN TARGET | 3 |
| 27228159 | 10.1021/acs.jnatprod.5b00961 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 3 |
| 27228159 | 10.1021/acs.jnatprod.5b00961 | Plasmodium falciparum | 1 |
| 27228159 | 10.1021/acs.jnatprod.5b00961 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine