Compound Detail
CHEMBL508754
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C[C@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
Basic Information
| ChEMBL ID | CHEMBL508754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAEIYUXLBCHFAM-VWLOTQADSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
5.72
ALogP
9
HBA
2
HBD
111.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.77 | 7.445 | 17.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.33 | 7.115 | 47.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Akt1 phosphorylation by HTRF assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of Akt2 phosphorylation by HTRF assay | 18539456 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay | 18539456 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 125.0 | nM | 6.9 | 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