Compound Detail
CHEMBL253457
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Nc1ncnc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL253457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZITKIWQPLLVEKI-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
6.34
ALogP
6
HBA
2
HBD
96.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.75 | 7.155 | 18.0 | 4 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.62 | 6.18 | 239.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 2.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Akt1 | 18249537 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant Akt1 | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 239.0 | nM | 6.62 | Inhibition of Akt2 | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 239.0 | nM | 6.62 | Inhibition of human recombinant Akt2 | 18296048 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 277.0 | nM | 6.56 | Inhibition of human Akt1 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 277.0 | nM | 6.56 | Inhibition of Akt1 phosphorylation in human C33a cells | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 1811.0 | nM | 5.74 | Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay | 18249537 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 1811.0 | nM | 5.74 | 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 |
| 18296048 | 10.1016/j.bmcl.2007.10.023 | Canis familiaris | 2 |
Data from ChEMBL 36 via Core Engine