Compound Detail
CHEMBL2057891
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Basic Information
| ChEMBL ID | CHEMBL2057891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOUBWDQQZZXKBX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
5.30
ALogP
4
HBA
1
HBD
39.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.18 | 5.18 | 6580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 4020.0 | nM | 5.4 | Inhibition of CDK2/cyclin E | 22819191 |
| MCF7 | IC50 | = | 5980.0 | nM | 5.22 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 22819191 |
| B16-F10 | IC50 | = | 6580.0 | nM | 5.18 | Antiproliferative activity against mouse B16F10 cells after 48 hrs by MTT assay | 22819191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine