Compound Detail
CHEMBL5071105
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O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5071105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIAOFDRZXBDDRR-HYKUANOISA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1024.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TMD8 CHEMBL4296503 | IC50 | 7.34 | 7.0933 | 45.7 | 3 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.25 | 7.25 | 56.4 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.547 | hr | Homo sapiens |
| T1/2 | 0.02167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TMD8 | IC50 | = | 45.7 | nM | 7.34 | Antiproliferative activity against wild type BTK expressing human TMD8 cells ass... | 34509879 |
| TMD8 | IC50 | = | 45.7 | nM | 7.34 | Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... | 37119666 |
| Tyrosine-protein kinase BTK | IC50 | = | 56.4 | nM | 7.25 | Inhibition of full length N-terminal GST fusion tagged human BTK expressed in ba... | 34509879 |
| TMD8 | IC50 | = | 253.5 | nM | 6.6 | Antiproliferative activity against human TMD8 cells harboring BTK C481S mutant a... | 34509879 |
| BaF3 | IC50 | = | 1760.0 | nM | 5.75 | Antiproliferative activity against mouse BaF3 cells expressing BTK C481S mutant ... | 37119666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34509879 | 10.1016/j.ejmech.2021.113820 | Protein cereblon/Tyrosine-protein kinase BTK | 5 |
| 34509879 | 10.1016/j.ejmech.2021.113820 | ADMET | 4 |
| 37119666 | 10.1016/j.ejmech.2023.115403 | Protein cereblon/Tyrosine-protein kinase BTK | 4 |
| 34509879 | 10.1016/j.ejmech.2021.113820 | Tyrosine-protein kinase BTK | 3 |
| 34509879 | 10.1016/j.ejmech.2021.113820 | TMD8 | 2 |
| 37119666 | 10.1016/j.ejmech.2023.115403 | ADMET | 1 |
| 37119666 | 10.1016/j.ejmech.2023.115403 | TMD8 | 1 |
| 37119666 | 10.1016/j.ejmech.2023.115403 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine