Compound Detail
CHEMBL448991
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CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nnc(-c8ccccn8)[nH]7)CC6)cc5)nc4n3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL448991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIMZVHOQNSASMQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
5.35
ALogP
10
HBA
1
HBD
106.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.22 | 8.07 | 6.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.05 | 7.81 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Akt2 phosphorylation by HTRF assay | 18539456 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of Akt1 phosphorylation by HTRF assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 27.0 | nM | 7.57 | 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