Compound Detail
CHEMBL453995
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OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL453995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKJKVLYWYOKZCG-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
5.03
ALogP
10
HBA
2
HBD
123.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.05 | 7.91 | 9.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.51 | 7.45 | 31.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Akt1 phosphorylation by HTRF assay | 18539456 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of Akt2 phosphorylation by HTRF assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay | 18539456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18539456 | 10.1016/j.bmcl.2008.05.085 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18539456 | 10.1016/j.bmcl.2008.05.085 | RAC-beta serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine