Compound Detail
CHEMBL4784783
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CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc([C@@H]5C[C@H](O)CN5C)cn4)n3)cc12
Basic Information
| ChEMBL ID | CHEMBL4784783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCECFLWGHBWDSM-IRXDYDNUSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.46
ALogP
10
HBA
3
HBD
125.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 110.0 | 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 | = | 0.24 | nM | 9.62 | Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia ... | 32717371 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human ERG by plate-based planar patch clamp method | 32717371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717371 | 10.1016/j.bmcl.2020.127433 | No relevant target | 2 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | ADMET | 2 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | Tyrosine-protein kinase SYK | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | SU-DHL-2 | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine