Compound Detail
CHEMBL447114
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O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL447114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHGOLOJWJWTKAV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.21
ALogP
7
HBA
2
HBD
116.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.15 | 7.895 | 7.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.36 | 7.26 | 44.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Akt1 | 18550373 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Akt1 by cellular assay | 18550373 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Akt2 | 18550373 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Akt2 by cellular assay | 18550373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550373 | 10.1016/j.bmcl.2008.05.084 | RAC-beta serine/threonine-protein kinase | 2 |
| 18550373 | 10.1016/j.bmcl.2008.05.084 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18550373 | 10.1016/j.bmcl.2008.05.084 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine