Compound Detail
CHEMBL2012909
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 | CHEMBL2012909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDINGYBMHOPYQH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
2.59
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 205 CHEMBL614561 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 0.7833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 205 | EC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay | 22406151 |
| A-375 | EC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human A375 cells after 72 hrs by MTS assay | 22406151 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 109.0 | nM | 6.96 | 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 | Liver microsomes | 2 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | A-375 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | COLO 205 | 1 |
| 22406151 | 10.1016/j.bmcl.2012.02.026 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine