Compound Detail
CHEMBL575587
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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCc1ccccc1)C(=O)C(O)=C3C(C)C)/C(=C/NCCc1ccccc1)C(=O)C(O)=C2C(C)C
Basic Information
| ChEMBL ID | CHEMBL575587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQCGIYUBVIISEP-DQWRGTGXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
724.9
MW (Da)
8.74
ALogP
8
HBA
6
HBD
139.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.4 | 4.345 | 39900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 39900.0 | nM | 4.4 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
| HeLa | IC50 | = | 51800.0 | nM | 4.29 | 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 | 6 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine