Compound Detail
CHEMBL5177044
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C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)Nc5ccccc5)c(F)c4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL5177044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTMFIHUKUPEOMT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.89
ALogP
4
HBA
3
HBD
103.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.8 | nM | 9.1 | Inhibition of BTK (unknown origin) measured by ADP-Glo assay | 35939993 |
| TMD8 | IC50 | = | 12.1 | nM | 7.92 | 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