Compound Detail
CHEMBL2012899
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Basic Information
| ChEMBL ID | CHEMBL2012899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOAIONKVOGCMIC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.06
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 205 CHEMBL614561 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 0.6333 | hr | Rattus norvegicus |
| T1/2 | 0.5667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 205 | EC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay | 22406151 |
| A-375 | EC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human A375 cells after 72 hrs by MTS assay | 22406151 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH a... | 22406151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Rattus norvegicus | 4 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Liver microsomes | 2 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | ADMET | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Protein kinase C alpha type | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | COLO 205 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | A-375 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Tyrosine-protein kinase ABL1 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | RAC-gamma serine/threonine-protein kinase | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Hepatocyte growth factor receptor | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Epidermal growth factor receptor | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Glycogen synthase kinase-3 beta | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Insulin receptor | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Tyrosine-protein kinase JAK3 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine