Compound Detail
CHEMBL575588
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COC(=O)[C@H](Cc1ccccc1)N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/N[C@@H](Cc3ccccc3)C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21
Basic Information
| ChEMBL ID | CHEMBL575588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOBSXVMNRJYRFM-NOBURYJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
7.83
ALogP
12
HBA
6
HBD
191.7
PSA (Ų)
0.06
QED
4
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.19 | 4.19 | 64400.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 64400.0 | nM | 4.19 | Anticancer activity against human M85 cells after 48 hrs by MTT assay | 19447525 |
| HeLa | IC50 | = | 69000.0 | nM | 4.16 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447525 | 10.1016/j.ejmech.2009.04.025 | HeLa | 4 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | NON-PROTEIN TARGET | 4 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine