Compound Detail
CHEMBL1685056
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Basic Information
| ChEMBL ID | CHEMBL1685056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQAPZSCMYFOATG-UHFFFAOYSA-N |
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
5.98
ALogP
7
HBA
1
HBD
98.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.3
IC50 3 meas. best 4.47
Ki 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor substrate 1 CHEMBL4523219 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| GRB2-associated-binding protein 1 CHEMBL4523286 | Kd | 6.17 | 6.17 | 680.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 4.72 | 4.72 | 18900.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL5859 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.39 | 4.39 | 40600.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin receptor substrate 1 | Kd | = | 50.0 | nM | 7.3 | Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co... | - |
| GRB2-associated-binding protein 1 | Kd | = | 680.0 | nM | 6.17 | Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... | - |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 19000.0 | nM | 4.72 | Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... | 21353784 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 18900.0 | nM | 4.72 | Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay | - |
| BXPC-3 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human BxPC3 cells by MTT assay | 21353784 |
| MDA-MB-231 | IC50 | = | 40600.0 | nM | 4.39 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | - |
| T47D | IC50 | = | 41400.0 | nM | 4.38 | 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