Compound Detail
CHEMBL3409598
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Basic Information
| ChEMBL ID | CHEMBL3409598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXKNNYQQOGCFRS-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
3.58
ALogP
7
HBA
2
HBD
89.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Kd 1 meas. best 6.87
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 7.29 | 7.29 | 51.8 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | Kd | 6.87 | 6.87 | 136.0 | 1 |
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 6.1 | 6.1 | 801.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | Ki | = | 2.2 | nM | 8.66 | Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured ove... | 25603482 |
| Mitogen-activated protein kinase 1 | IC50 | = | 51.8 | nM | 7.29 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 51.8 | nM | 7.29 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
| CDK2/Cyclin A2 | Kd | = | 136.0 | nM | 6.87 | Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after... | 25603482 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 801.0 | nM | 6.1 | Inhibition of ERK1/2-mediated P90RSK phosphorylation at Ser380 in PMA-stimulated... | 25603482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25603482 | 10.1021/jm501921k | Mitogen-activated protein kinase 1 | 1 |
| 25603482 | 10.1021/jm501921k | CDK2/Cyclin A2 | 1 |
| 25603482 | 10.1021/jm501921k | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
| 25603482 | 10.1021/jm501921k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine