Compound Detail
CHEMBL1685058
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Basic Information
| ChEMBL ID | CHEMBL1685058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLHFDHASGBHRBU-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
4.45
ALogP
7
HBA
2
HBD
132.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.07
Ki 3 meas. best 5.22
Kd 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.34 | 5.34 | 4600.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL5859 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
| GRB2-associated-binding protein 1 CHEMBL4523286 | Ki | 4.44 | 4.44 | 36600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.07 | 4.07 | 85300.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Kd | = | 4600.0 | nM | 5.34 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 6000.0 | nM | 5.22 | Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... | 21353784 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 6000.0 | nM | 5.22 | Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay | - |
| GRB2-associated-binding protein 1 | Ki | = | 36600.0 | nM | 4.44 | Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... | - |
| BXPC-3 | IC50 | = | 85000.0 | nM | 4.07 | Cytotoxicity against human BxPC3 cells by MTT assay | 21353784 |
| MDA-MB-231 | IC50 | = | 85300.0 | nM | 4.07 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | - |
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