Compound Detail
CHEMBL180058
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Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)nc3c2)n1
Basic Information
| ChEMBL ID | CHEMBL180058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJORQFLBQKXKHJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
6.05
ALogP
10
HBA
1
HBD
110.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 55.0 | nM | 7.26 | Inhibitory concentration against human Protein kinase B, alpha | 15664853 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 332.0 | nM | 6.48 | Inhibitory concentration against human Protein kinase B, Akt2 | 15664853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-alpha serine/threonine-protein kinase | 1 |
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-beta serine/threonine-protein kinase | 1 |
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine