Compound Detail
CHEMBL5206496
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C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccc(F)cc5)C4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL5206496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVGYPJVIDGSKCA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.84
ALogP
6
HBA
2
HBD
103.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.08 | 7.08 | 84.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of BTK (unknown origin) measured by ADP-Glo assay | 35939993 |
| TMD8 | IC50 | = | 84.1 | nM | 7.08 | Antiproliferative activity against human TMD8 cells incubated for 72 hrs by Cell... | 35939993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35939993 | 10.1016/j.ejmech.2022.114611 | Tyrosine-protein kinase BTK | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | TMD8 | 1 |
Data from ChEMBL 36 via Core Engine