Compound Detail
CHEMBL502393
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Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
Basic Information
| ChEMBL ID | CHEMBL502393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPJKTTWXGDPQJT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
5.40
ALogP
7
HBA
3
HBD
129.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.4 | 7.99 | 4.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.48 | 7.13 | 33.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Akt1 | 18550373 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Akt1 by cellular assay | 18550373 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Akt2 | 18550373 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 165.0 | nM | 6.78 | Inhibition of Akt2 by cellular assay | 18550373 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ERG in embryonic kidney cells by radioligand-binding competi... | 18550373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550373 | 10.1016/j.bmcl.2008.05.084 | RAC-beta serine/threonine-protein kinase | 2 |
| 18550373 | 10.1016/j.bmcl.2008.05.084 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18550373 | 10.1016/j.bmcl.2008.05.084 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine