Compound Detail
CHEMBL1685066
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CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC
Basic Information
| ChEMBL ID | CHEMBL1685066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJZGRYXGQBWBEB-AVMFAVRISA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
4.63
ALogP
9
HBA
5
HBD
155.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.55
IC50 1 meas. best 4.51
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL5859 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| GRB2-associated-binding protein 1 CHEMBL4523286 | Kd | 5.55 | 5.55 | 2800.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.3 | 5.3 | 5040.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Ki | = | 1600.0 | nM | 5.8 | Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... | 21353784 |
| GRB2-associated-binding protein 1 | Kd | = | 2800.0 | nM | 5.55 | Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 5040.0 | nM | 5.3 | Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay | - |
| T47D | IC50 | = | 30600.0 | nM | 4.51 | Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... | - |
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