Compound Detail
CHEMBL5195504
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C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(Cl)c5)C4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL5195504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEHPOHXRIDOYAC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.0
MW (Da)
3.35
ALogP
6
HBA
2
HBD
103.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.89 | 7.89 | 12.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 359.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 540.52 | ng.hr.mL-1 | Mus musculus |
| AUC | 32.75 | ng.hr.mL-1 | Mus musculus |
| AUC | 32.94 | ng.hr.mL-1 | Mus musculus |
| CL | 92.83 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2531.42 | nM | Mus musculus |
| Cmax | 98.21 | nM | Mus musculus |
| F | 1.82 | % | Mus musculus |
| T1/2 | 0.19 | hr | Mus musculus |
| T1/2 | 0.39 | hr | Mus musculus |
| Tmax | 0.05 | hr | Mus musculus |
| Tmax | 0.11 | hr | Mus musculus |
| Vd | 1.52 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.5 | nM | 9.3 | Inhibition of BTK (unknown origin) measured by ADP-Glo assay | 35939993 |
| TMD8 | IC50 | = | 12.9 | nM | 7.89 | 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 | ADMET | 13 |
| 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