Compound Detail
CHEMBL454210
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C[C@@H]1CN[C@@H](C)CN1c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
Basic Information
| ChEMBL ID | CHEMBL454210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIQCCSDAEMDIQV-IZZNHLLZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
6.11
ALogP
9
HBA
2
HBD
111.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.54 | 7.12 | 29.0 | 2 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.37 | 7.04 | 43.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Akt2 phosphorylation by HTRF assay | 18539456 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Akt1 phosphorylation by HTRF assay | 18539456 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 194.0 | nM | 6.71 | Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 199.0 | nM | 6.7 | 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-beta serine/threonine-protein kinase | 2 |
| 18539456 | 10.1016/j.bmcl.2008.05.085 | RAC-alpha serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine