Compound Detail
CHEMBL437331
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Basic Information
| ChEMBL ID | CHEMBL437331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDWSVWMOWVHELW-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.47
ALogP
7
HBA
4
HBD
113.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.58
EC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.58 | 7.53 | 26.0 | 2 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.1 | 6.1 | 795.0 | 1 |
| Ribosomal protein S6 kinase (P70S6K) CHEMBL2111330 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1135.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8321.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of MEK-1 | 16934458 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of MEK-1 activity | 16934458 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 42.0 | nM | 7.38 | Inhibitory activity against MEK-1 | 16934458 |
| Serine/threonine-protein kinase Chk2 | IC50 | = | 142.0 | nM | 6.85 | Inhibition of CHK2 | 16934458 |
| Aurora kinase A | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Aurora | 16934458 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 455.0 | nM | 6.34 | Inhibition of Axl | 16934458 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 795.0 | nM | 6.1 | Inhibition of Flt-3 | 16934458 |
| Ribosomal protein S6 kinase (P70S6K) | IC50 | = | 2620.0 | nM | 5.58 | Inhibition of p70 S6 kinase | 16934458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Rattus norvegicus | 2 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Serine/threonine-protein kinase Chk2 | 1 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Aurora kinase A | 1 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Tyrosine-protein kinase receptor UFO | 1 |
| 16934458 | 10.1016/j.bmcl.2006.08.048 | Ribosomal protein S6 kinase (P70S6K) | 1 |
Data from ChEMBL 36 via Core Engine