Compound Detail
CHEMBL1099276
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Basic Information
| ChEMBL ID | CHEMBL1099276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLGIYSJSJHPDHN-KRWDZBQOSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.28
ALogP
10
HBA
3
HBD
151.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HFF CHEMBL614071 | IC50 | 6.29 | 6.29 | 519.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Ki | = | 0.4 | nM | 9.4 | Inhibition of AKT | 19179070 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of AKT | 19179070 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of AKT3 | 19179070 |
| RAC-beta serine/threonine-protein kinase | Ki | = | 5.0 | nM | 8.3 | Inhibition of AKT2 | 19179070 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of AKT2 | 19179070 |
| LNCaP | IC50 | = | 27.0 | nM | 7.57 | Antiproliferative activity against human LNCAP cells | 19179070 |
| BT-474 | IC50 | = | 35.0 | nM | 7.46 | Antiproliferative activity against human BT474 cells | 19179070 |
| Glycogen synthase kinase-3 beta | IC50 | = | 40.0 | nM | 7.4 | Inhibition of GSK3-beta phosphorylation in human BT474 cells | 19179070 |
| HFF | IC50 | = | 519.0 | nM | 6.29 | Antiproliferative activity against human HFF cells | 19179070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19179070 | 10.1016/j.bmcl.2009.01.002 | RAC-beta serine/threonine-protein kinase | 2 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | RAC-alpha serine/threonine-protein kinase | 2 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | HFF | 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 |
| 19179070 | 10.1016/j.bmcl.2009.01.002 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine