Compound Detail
CHEMBL297755
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Basic Information
| ChEMBL ID | CHEMBL297755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFPWMKHFMBARRG-TXEJJXNPSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.6
MW (Da)
4.18
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4655.93 | ng.hr.mL-1 | Mus musculus |
| Cmax | 13600.0 | nM | Mus musculus |
| MRT | 2.2 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 29.0 | nM | 7.54 | Antiproliferative effect against human A2780 cell line was determined in a whole... | 15027863 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 22000.0 | nM | 4.66 | In vitro inhibitory concentration required for displacement of [ATP] at 25 uM fr... | 15027863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027863 | 10.1021/jm0305568 | Mus musculus | 9 |
| 15027863 | 10.1021/jm0305568 | P388 | 2 |
| 15027863 | 10.1021/jm0305568 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15027863 | 10.1021/jm0305568 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine