Compound Detail
CHEMBL5583805
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Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
Basic Information
| ChEMBL ID | CHEMBL5583805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSLNCQHRATHFV-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
886.0
MW (Da)
4.76
ALogP
15
HBA
3
HBD
205.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.61
EC50 1 meas. best 8.37
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK CHEMBL4523704 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 6.82 | 6.82 | 151.9 | 1 |
| Protein cereblon CHEMBL3763008 | IC50 | 6.61 | 6.61 | 247.9 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.53 | 6.53 | 298.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2797.88 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3087.63 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2337.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2351.28 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.02583 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.01517 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.1838 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.6445 | ug.mL-1 | Rattus norvegicus |
| F | 65.7 | % | Rattus norvegicus |
| T1/2 | 0.59 | hr | Homo sapiens |
| T1/2 | 13.56 | hr | Rattus norvegicus |
| T1/2 | 7.03 | hr | Rattus norvegicus |
| Vd | 30.04 | L.kg-1 | Rattus norvegicus |
| Vd | 9.29 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK | EC50 | = | 4.28 | nM | 8.37 | Binding affinity to BTK/CRBN (unknown origin) assessed as ternary complex format... | 38321747 |
| Tyrosine-protein kinase BTK | Ki | = | 151.93 | nM | 6.82 | Binding affinity to BTK (unknown origin) assessed as inhibition constant measure... | 38321747 |
| Protein cereblon | IC50 | = | 247.9 | nM | 6.61 | Inhibition of CRBN (unknown origin) measured after 60 mins incubation by BMG rea... | 38321747 |
| Tyrosine-protein kinase BTK | IC50 | = | 298.6 | nM | 6.53 | Inhibition of BTK (unknown origin) measured after 60 mins incubation by microtit... | 38321747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38321747 | 10.1021/acs.jmedchem.3c01414 | Protein cereblon/Tyrosine-protein kinase BTK | 14 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | ADMET | 13 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | Protein cereblon-BTK | 9 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | BMMC | 6 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | Mus musculus | 5 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | Tyrosine-protein kinase BTK | 2 |
| 38321747 | 10.1021/acs.jmedchem.3c01414 | Protein cereblon | 1 |
Data from ChEMBL 36 via Core Engine