Compound Detail
CHEMBL402199
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Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL402199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRDOKQQUTKTJRC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.42
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.09 | 6.415 | 81.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.59 | 5.94 | 259.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 81.0 | nM | 7.09 | Inhibition of human recombinant Akt1 | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 259.0 | nM | 6.59 | Inhibition of human recombinant Akt2 | 18296048 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1834.0 | nM | 5.74 | Inhibition of Akt1 phosphorylation in human C33a cells | 18296048 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 5084.0 | nM | 5.29 | Inhibition of Akt2 phosphorylation in human C33a cells | 18296048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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