Compound Detail
CHEMBL2057890
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Basic Information
| ChEMBL ID | CHEMBL2057890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHXDVYYNSCBZQL-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
5.77
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.34
EC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7260.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.13 | 5.13 | 7380.0 | 1 |
| Respiratory syncytial virus CHEMBL612679 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 4550.0 | nM | 5.34 | Inhibition of CDK2/cyclin E | 22819191 |
| MCF7 | IC50 | = | 7260.0 | nM | 5.14 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 22819191 |
| B16-F10 | IC50 | = | 7380.0 | nM | 5.13 | Antiproliferative activity against mouse B16F10 cells after 48 hrs by MTT assay | 22819191 |
| Respiratory syncytial virus | EC50 | = | 28000.0 | nM | 4.55 | Antiviral activity against RSV infected in African green monkey Vero 76 cells af... | 25913116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913116 | 10.1016/j.bmcl.2015.04.006 | ADMET | 3 |
| 22819191 | 10.1016/j.bmc.2012.06.056 | MCF7 | 1 |
| 22819191 | 10.1016/j.bmc.2012.06.056 | B16-F10 | 1 |
| 22819191 | 10.1016/j.bmc.2012.06.056 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Bovine viral diarrhea virus 1 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Yellow fever virus | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Respiratory syncytial virus | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Unchecked | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | MT4 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Human immunodeficiency virus 1 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | NON-PROTEIN TARGET | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Coxsackievirus B5 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Enterovirus C | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Vaccinia virus | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Human alphaherpesvirus 1 | 1 |
| 25913116 | 10.1016/j.bmcl.2015.04.006 | Vesicular stomatitis virus | 1 |
Data from ChEMBL 36 via Core Engine