Compound Detail
CHEMBL1685051
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Basic Information
| ChEMBL ID | CHEMBL1685051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXDRYRHMHZAZRM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.8
MW (Da)
8.14
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.94
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 4.94 | 4.94 | 11400.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL5859 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Ki | = | 11400.0 | nM | 4.94 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 12000.0 | nM | 4.92 | Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... | 21353784 |
| BXPC-3 | IC50 | = | 39000.0 | nM | 4.41 | Cytotoxicity against human BxPC3 cells by MTT assay | 21353784 |
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