Compound Detail
CHEMBL419931
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL419931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFIXLXXNEZMSGH-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.52
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Cdk2 | 18077363 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B | 12392733 |
| Cyclin-dependent kinase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Cdk1 | 18077363 |
| CCRF-CEM | IC50 | = | 10700.0 | nM | 4.97 | In vitro cytotoxic effect on CEM cancer cell line | 12392733 |
| MCF7 | IC50 | = | 12400.0 | nM | 4.91 | In vitro cytotoxic effect on MCF-7 cancer cell line | 12392733 |
| G-361 | IC50 | = | 13300.0 | nM | 4.88 | In vitro cytotoxic effect on G361 cancer cell line | 12392733 |
| HOS | IC50 | = | 17200.0 | nM | 4.76 | In vitro cytotoxic effect on HOS cancer cell line | 12392733 |
| K562 | IC50 | = | 24000.0 | nM | 4.62 | In vitro cytotoxic effect on K562 cancer cell line | 12392733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 26 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Ribosomal protein S6 kinase alpha-3 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 2 | 2 |
| 25937014 | 10.1016/j.bmcl.2015.04.030 | Unchecked | 2 |
| 18077363 | 10.1073/pnas.0708800104 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase kinase 2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 25 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1G | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 25937014 | 10.1016/j.bmcl.2015.04.030 | BJ | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 1 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | G-361 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | HOS | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | CCRF-CEM | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | K562 | 1 |
Data from ChEMBL 36 via Core Engine