Compound Detail
CHEMBL254099
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CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
Basic Information
| ChEMBL ID | CHEMBL254099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTBJVILIKCZILP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
6.64
ALogP
8
HBA
1
HBD
96.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.42 | 8.225 | 3.8 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.58 | 6.905 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 3.8 | nM | 8.42 | Inhibition of Akt1 | 18249537 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human Akt1 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Akt2 | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 589.0 | nM | 6.23 | Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18249537 | 10.1016/j.bmcl.2008.01.054 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18249537 | 10.1016/j.bmcl.2008.01.054 | RAC-beta serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine