Compound Detail
CHEMBL2012881
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 | CHEMBL2012881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEKDFTQZRBQDGS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
1.66
ALogP
4
HBA
3
HBD
86.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
EC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.62 | 6.095 | 240.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.5 | 6.5 | 319.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 385.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1533.19 | ng.hr.mL-1 | Mus musculus |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.016 | - | Mus musculus |
| Fu | 0.052 | - | Homo sapiens |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Chk1 | 22342147 |
| HT-29 | EC50 | = | 240.0 | nM | 6.62 | Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assess... | 22342147 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 319.0 | nM | 6.5 | Inhibition of KDR | 22342147 |
| Unchecked | IC50 | = | 385.0 | nM | 6.42 | Inhibition of FGFR | 22342147 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of JAK2 | 22342147 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of MAP3K7 | 22342147 |
| HT-29 | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of cell cycle arrest in human HT-29 cells assessed as abrogation at G... | 22342147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Mus musculus | 7 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | HT-29 | 3 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Plasma | 2 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | No relevant target | 2 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Unchecked | 2 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Serine/threonine-protein kinase Chk1 | 1 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Vascular endothelial growth factor receptor 2 | 1 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Tyrosine-protein kinase JAK2 | 1 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine