Compound Detail
CHEMBL2335106
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Basic Information
| ChEMBL ID | CHEMBL2335106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKUSNFXZXVALIO-JTQLQIEISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
275.7
MW (Da)
3.54
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Human adenovirus 5 CHEMBL612237 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 5.12 | 5.12 | 7540.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.07 | 5.07 | 8440.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.05 | 5.05 | 8880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 900.0 | nM | 6.05 | CYtotoxicity against ER-positive human MCF7 cells by MTS assay | 23416191 |
| Human adenovirus 5 | IC50 | = | 2540.0 | nM | 5.59 | Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse... | 32045239 |
| ASPC1 | IC50 | = | 7540.0 | nM | 5.12 | CYtotoxicity against human AsPC1 cells by MTS assay | 23416191 |
| PANC-1 | IC50 | = | 8440.0 | nM | 5.07 | CYtotoxicity against human PANC1 cells by MTS assay | 23416191 |
| MDA-MB-231 | IC50 | = | 8880.0 | nM | 5.05 | CYtotoxicity against ER-negative human MDA-MB-231 cells by MTS assay | 23416191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045239 | 10.1021/acs.jmedchem.9b01950 | Human adenovirus 5 | 2 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | PANC-1 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | ASPC1 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | MDA-MB-231 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | MCF7 | 1 |
| 32045239 | 10.1021/acs.jmedchem.9b01950 | A549 | 1 |
| 32045239 | 10.1021/acs.jmedchem.9b01950 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine