Compound Detail
CHEMBL406853
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Basic Information
| ChEMBL ID | CHEMBL406853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMMFHDPBBANZQP-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
-0.14
ALogP
7
HBA
0
HBD
90.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| XF498 CHEMBL613533 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.25 | 4.25 | 55600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human SKOV3 cells after 3 days by SRB assay | 18321715 |
| A549 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 18321715 |
| SK-MEL-2 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human SK-MEL-2 cells after 3 days by SRB assay | 18321715 |
| XF498 | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human XF498 cells after 3 days by SRB assay | 18321715 |
| HCT-15 | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human HCT15 cells after 3 days by SRB assay | 18321715 |
| HL-60 | IC50 | = | 56.0 | nM | 7.25 | Cytotoxicity against human HL60 cells after 3 days by SRB assay | 18321715 |
| HT-1080 | IC50 | = | 68.0 | nM | 7.17 | Cytotoxicity against human HT1080 cells after 3 days by SRB assay | 18321715 |
| SNU-638 | IC50 | = | 126.0 | nM | 6.9 | Cytotoxicity against human SNU638 cells after 3 days by SRB assay | 18321715 |
| DNA topoisomerase 2-alpha | IC50 | = | 55600.0 | nM | 4.25 | Inhibition of human recombinant topoisomerase 2 by decatenation assay | 18321715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321715 | 10.1016/j.bmc.2008.02.049 | A549 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | SK-OV-3 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | SK-MEL-2 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | XF498 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | HCT-15 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | SNU-638 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | HT-1080 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | HL-60 | 1 |
| 18321715 | 10.1016/j.bmc.2008.02.049 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine