Compound Detail
CHEMBL5178389
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C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL5178389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBBFVRQHNUWIGY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.79
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.3 | nM | 8.89 | Inhibition of BTK (unknown origin) measured by ADP-Glo assay | 35939993 |
| TMD8 | IC50 | = | 3.4 | nM | 8.47 | 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