Compound Detail
CHEMBL3941981
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Basic Information
| ChEMBL ID | CHEMBL3941981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJPFZIDDNFPTCH-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
5.58
ALogP
2
HBA
0
HBD
26.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.2075 | 1090.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1090.0 | nM | 5.96 | Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay | 27643560 |
| NON-PROTEIN TARGET | IC50 | = | 7050.0 | nM | 5.15 | Antiproliferative activity against human HCT15 cells after 72 hrs by CCK8 assay | 27643560 |
| NON-PROTEIN TARGET | IC50 | = | 10830.0 | nM | 4.96 | Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay | 27643560 |
| NON-PROTEIN TARGET | IC50 | = | 17410.0 | nM | 4.76 | Antiproliferative activity against human T47D cells after 72 hrs by CCK8 assay | 27643560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27643560 | 10.1016/j.ejmech.2016.09.019 | NON-PROTEIN TARGET | 4 |
| 27643560 | 10.1016/j.ejmech.2016.09.019 | DNA topoisomerase 1 | 2 |
| 27643560 | 10.1016/j.ejmech.2016.09.019 | DNA topoisomerase 2-alpha | 2 |
Data from ChEMBL 36 via Core Engine