Compound Detail
CHEMBL564972
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O=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5oc(=O)[nH]c5c4)n3)cc2N1
Basic Information
| ChEMBL ID | CHEMBL564972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HANXTWNEEIOPQW-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
4.85
ALogP
5
HBA
2
HBD
97.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
EC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MDA-MB-468 CHEMBL614335 | EC50 | 5.42 | 5.42 | 3800.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of AKT2 by FRET based assay | 19604696 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of AKT1 by FRET based assay | 19604696 |
| MDA-MB-468 | EC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human MDA-MB-468 cells with PTEN mutation and EGFR amplific... | 19604696 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of AKT3 by FRET based assay | 19604696 |
| MDA-MB-453 | EC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-453 cells with PIK3CA mutation and HER2 amplif... | 19604696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19604696 | 10.1016/j.bmcl.2009.06.078 | RAC-alpha serine/threonine-protein kinase | 1 |
| 19604696 | 10.1016/j.bmcl.2009.06.078 | RAC-beta serine/threonine-protein kinase | 1 |
| 19604696 | 10.1016/j.bmcl.2009.06.078 | RAC-gamma serine/threonine-protein kinase | 1 |
| 19604696 | 10.1016/j.bmcl.2009.06.078 | MDA-MB-468 | 1 |
| 19604696 | 10.1016/j.bmcl.2009.06.078 | MDA-MB-453 | 1 |
Data from ChEMBL 36 via Core Engine