Compound Detail
CHEMBL5425739
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Cc1nn2cc1CN(C)N1CCC(O)(CCNC(=O)c3nn(C)c4ccc(cc34)Nc3nccc-2n3)CC1
Basic Information
| ChEMBL ID | CHEMBL5425739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VECWYUYACRLPAR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
1.91
ALogP
11
HBA
3
HBD
129.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 10.34 | 10.34 | 0.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | 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 | = | 0.046 | nM | 10.34 | Inhibition of full length recombinant human SYK | 37270074 |
| SUD4 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human SU-DHL-4 cells assessed as reduction in cell viabilit... | 37270074 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of human ERG by patch clamp assay | 37270074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37270074 | 10.1016/j.bmcl.2023.129352 | ADMET | 3 |
| 37270074 | 10.1016/j.bmcl.2023.129352 | Tyrosine-protein kinase SYK | 1 |
| 37270074 | 10.1016/j.bmcl.2023.129352 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37270074 | 10.1016/j.bmcl.2023.129352 | SUD4 | 1 |
| 37270074 | 10.1016/j.bmcl.2023.129352 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine