Compound Detail
CHEMBL4782062
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CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@@H]5CCNC5)c(C)n4)n3)cc12
Basic Information
| ChEMBL ID | CHEMBL4782062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUQRGTCLMVTXDF-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.70
ALogP
10
HBA
3
HBD
123.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 0.51 | nM | 9.29 | Inhibition of SYK (unknown origin) | 32877741 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of human ERG assessed as tail current by plate-based planar patch cla... | 32877741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32877741 | 10.1016/j.bmcl.2020.127523 | ADMET | 3 |
| 32877741 | 10.1016/j.bmcl.2020.127523 | Tyrosine-protein kinase SYK | 1 |
| 32877741 | 10.1016/j.bmcl.2020.127523 | No relevant target | 1 |
| 32877741 | 10.1016/j.bmcl.2020.127523 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32877741 | 10.1016/j.bmcl.2020.127523 | SUD4 | 1 |
Data from ChEMBL 36 via Core Engine