Compound Detail
CHEMBL1096636
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Basic Information
| ChEMBL ID | CHEMBL1096636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBOKUWKNQBTKJU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
1.32
ALogP
10
HBA
3
HBD
151.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.21 | 5.21 | 6160.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 63.0 | nM | 7.2 | Inhibition of AKT | 19179070 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 316.0 | nM | 6.5 | Inhibition of AKT2 | 19179070 |
| LNCaP | IC50 | = | 6160.0 | nM | 5.21 | Antiproliferative activity against human LNCAP cells | 19179070 |
| BT-474 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human BT474 cells | 19179070 |
| HFF | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human HFF cells | 19179070 |
| Glycogen synthase kinase-3 beta | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of GSK3-beta phosphorylation in human BT474 cells | 19179070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19179070 | 10.1016/j.bmcl.2009.01.002 | HFF | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | RAC-alpha serine/threonine-protein kinase | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | RAC-beta serine/threonine-protein kinase | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | RAC-gamma serine/threonine-protein kinase | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | Glycogen synthase kinase-3 beta | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | BT-474 | 1 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine