Compound Detail
CHEMBL2064576
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Basic Information
| ChEMBL ID | CHEMBL2064576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKHHUABSTJMTDS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.08
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.21 | 5.21 | 6150.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.97 | 4.97 | 10690.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.75 | 4.75 | 17750.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI/ADR-RES | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human MCF7/ADR cells after 72 hrs | 28720329 |
| MCF7 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human wild-type MCF7 cells after 72 hrs | 28720329 |
| HCT-15 | IC50 | = | 6150.0 | nM | 5.21 | Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay | 22819942 |
| HEK293 | IC50 | = | 10690.0 | nM | 4.97 | Cytotoxicity against human HEK293 cells after 72 hrs by MTT assay | 22819942 |
| DU-145 | IC50 | = | 17750.0 | nM | 4.75 | Cytotoxicity against human DU145 cells after 72 hrs by MTT assay | 22819942 |
| T47D | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human T47D cells after 72 hrs by MTT assay | 22819942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28720329 | 10.1016/j.bmc.2017.07.003 | Unchecked | 3 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | DNA topoisomerase 2-alpha | 2 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | Unchecked | 2 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | T47D | 1 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | HCT-15 | 1 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | DU-145 | 1 |
| 22819942 | 10.1016/j.bmc.2012.06.034 | HEK293 | 1 |
| 28720329 | 10.1016/j.bmc.2017.07.003 | MCF7 | 1 |
| 28720329 | 10.1016/j.bmc.2017.07.003 | NCI/ADR-RES | 1 |
| 28720329 | 10.1016/j.bmc.2017.07.003 | ATP-dependent translocase ABCB1 | 1 |
| 38665827 | 10.1039/d3md00698k | NCI/ADR-RES | 1 |
| 38665827 | 10.1039/d3md00698k | U-251 | 1 |
| 38665827 | 10.1039/d3md00698k | SW-620 | 1 |
| 38665827 | 10.1039/d3md00698k | NCI-H522 | 1 |
| 38665827 | 10.1039/d3md00698k | M14 | 1 |
| 38665827 | 10.1039/d3md00698k | SK-OV-3 | 1 |
| 38665827 | 10.1039/d3md00698k | DU-145 | 1 |
| 38665827 | 10.1039/d3md00698k | A498 | 1 |
Data from ChEMBL 36 via Core Engine