Compound Detail
CHEMBL442919
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OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
Basic Information
| ChEMBL ID | CHEMBL442919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAUFUYIXMLRDFA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
5.25
ALogP
10
HBA
3
HBD
133.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
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 | 7.575 | 17.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.11 | 6.855 | 77.9 | 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 human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay | 19097777 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 41.8 | nM | 7.38 | Inhibition of Akt1 by cell based assay | 19097777 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 77.9 | nM | 7.11 | Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay | 19097777 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 251.4 | nM | 6.6 | Inhibition of Akt2 by cell based assay | 19097777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Unchecked | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | RAC-beta serine/threonine-protein kinase | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | RAC-alpha serine/threonine-protein kinase | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Serine/threonine-protein kinase Sgk1 | 1 |
Data from ChEMBL 36 via Core Engine