Compound Detail
CHEMBL253116
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Basic Information
| ChEMBL ID | CHEMBL253116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHWRHSZXRYNDDO-UHFFFAOYSA-N |
6
Targets
9
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
3.63
ALogP
7
HBA
6
HBD
113.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.89
EC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 7.89 | 7.115 | 13.0 | 2 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.62 | 6.6 | 240.0 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 6.41 | 6.41 | 389.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
| Ribosomal protein S6 kinase (P70S6K) CHEMBL2111330 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1236.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 859.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of CHK2 | 16934458 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 45.0 | nM | 7.35 | Inhibitory activity against MEK-1 | 16934458 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of MEK-1 activity | 16934458 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 266.0 | nM | 6.58 | Inhibition of MEK-1 | 16934458 |
| Aurora kinase A | IC50 | = | 265.0 | nM | 6.58 | Inhibition of Aurora | 16934458 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 389.0 | nM | 6.41 | Inhibition of Axl | 16934458 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 448.0 | nM | 6.35 | Inhibition of Flt-3 | 16934458 |
| Serine/threonine-protein kinase Chk2 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Chk2 kinase | 17035018 |
| Ribosomal protein S6 kinase (P70S6K) | IC50 | = | 1000.0 | nM | 6.0 | 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 |
| 17035018 | 10.1016/j.bmcl.2006.09.067 | Serine/threonine-protein kinase Chk2 | 1 |
Data from ChEMBL 36 via Core Engine