Compound Detail
CHEMBL444136
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O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL444136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDHFXVDRDHDCCN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.21
ALogP
7
HBA
2
HBD
116.3
PSA (Ų)
0.30
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 | 7.88 | 4.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.68 | 7.035 | 21.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8428.0 | 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-beta serine/threonine-protein kinase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Akt2 | 18550373 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Akt1 by cellular assay | 18550373 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 405.0 | nM | 6.39 | Inhibition of Akt2 by cellular assay | 18550373 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8428.0 | nM | 5.07 | 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