Compound Detail
CHEMBL3402063
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Basic Information
| ChEMBL ID | CHEMBL3402063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXWSRZOPVXJJSE-CCEZHUSRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
1.83
ALogP
8
HBA
3
HBD
131.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 4.37 | 4.37 | 42800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.19 | 4.19 | 64900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 42800.0 | nM | 4.37 | Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... | 25835357 |
| MCF7 | IC50 | = | 44900.0 | nM | 4.35 | Cytotoxicity against human MCF7 cells after 72 hrs by calcein AM staining-based ... | 25835357 |
| K562 | IC50 | = | 64900.0 | nM | 4.19 | Cytotoxicity against human K562 cells after 72 hrs by calcein AM staining-based ... | 25835357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25835357 | 10.1016/j.bmc.2015.03.025 | RPMI-8226 | 1 |
| 25835357 | 10.1016/j.bmc.2015.03.025 | MCF7 | 1 |
| 25835357 | 10.1016/j.bmc.2015.03.025 | K562 | 1 |
| 25835357 | 10.1016/j.bmc.2015.03.025 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine