Compound Detail
CHEMBL244745
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Basic Information
| ChEMBL ID | CHEMBL244745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKGOQXROKLISAP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
3.50
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Ki 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| DNA CHEMBL3140325 | Ki | 4.6 | 4.6 | 25300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.42 | 4.42 | 37600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against mouse B16 cells | 17408812 |
| NON-PROTEIN TARGET | IC50 | = | 12800.0 | nM | 4.89 | Cytotoxicity against mouse LLC cells | 17408812 |
| DNA | Ki | = | 25300.0 | nM | 4.6 | Binding affinity to calf thymus DNA | 17408812 |
| HepG2 | IC50 | = | 37600.0 | nM | 4.42 | Cytotoxicity against human HepG2 cells | 17408812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17408812 | 10.1016/j.ejmech.2007.02.002 | DNA | 1 |
| 17408812 | 10.1016/j.ejmech.2007.02.002 | B16 | 1 |
| 17408812 | 10.1016/j.ejmech.2007.02.002 | HepG2 | 1 |
| 17408812 | 10.1016/j.ejmech.2007.02.002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine