Compound Detail
CHEMBL1685049
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 | CHEMBL1685049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBCPOZWSAZPCTA-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.7
MW (Da)
6.58
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.25
IC50 1 meas. best 4.28
Kd 1 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL5859 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 4.23 | 4.23 | 58900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Ki | = | 5600.0 | nM | 5.25 | Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... | 21353784 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 6700.0 | nM | 5.17 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| BXPC-3 | IC50 | = | 53000.0 | nM | 4.28 | Cytotoxicity against human BxPC3 cells by MTT assay | 21353784 |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 58900.0 | nM | 4.23 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353784 | 10.1016/j.bmc.2011.01.049 | RAC-alpha serine/threonine-protein kinase | 1 |
| 21353784 | 10.1016/j.bmc.2011.01.049 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine