Compound Detail
CHEMBL253458
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Nc1ncnc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL253458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCUQHOVPLNKBBL-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.50
ALogP
10
HBA
2
HBD
137.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.85 | 7.19 | 14.0 | 4 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.0 | 6.665 | 99.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Akt1 | 18249537 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant Akt1 | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 99.0 | nM | 7.0 | Inhibition of Akt2 | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 99.0 | nM | 7.0 | Inhibition of human recombinant Akt2 | 18296048 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 295.0 | nM | 6.53 | Inhibition of human Akt1 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 295.0 | nM | 6.53 | Inhibition of Akt1 phosphorylation in human C33a cells | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 468.0 | nM | 6.33 | Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 468.0 | nM | 6.33 | Inhibition of Akt2 phosphorylation in human C33a cells | 18296048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18296048 | 10.1016/j.bmcl.2007.10.023 | Unchecked | 6 |
| 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 |
| 18296048 | 10.1016/j.bmcl.2007.10.023 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18296048 | 10.1016/j.bmcl.2007.10.023 | RAC-beta serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine