Compound Detail
CHEMBL252589
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Basic Information
| ChEMBL ID | CHEMBL252589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFDNYMAHNWBKCH-LLVKDONJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
2.83
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.47 | 4.385 | 33600.0 | 2 |
| HT-1080 CHEMBL614580 | IC50 | 4.12 | 4.12 | 75300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.11 | 4.11 | 77100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 33600.0 | nM | 4.47 | Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay | 18440233 |
| NON-PROTEIN TARGET | IC50 | = | 49800.0 | nM | 4.3 | Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay | 18440233 |
| HT-1080 | IC50 | = | 75300.0 | nM | 4.12 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 18440233 |
| HeLa | IC50 | = | 77100.0 | nM | 4.11 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 18440233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18440233 | 10.1016/j.bmc.2008.04.016 | NON-PROTEIN TARGET | 3 |
| 17950610 | 10.1016/j.bmc.2007.10.004 | PANC-1 | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | A549 | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HeLa | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine