Compound Detail
CHEMBL4753164
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Basic Information
| ChEMBL ID | CHEMBL4753164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAZNLQHSWVMGIW-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.00
ALogP
11
HBA
1
HBD
115.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.72
Kd 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | Kd | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 189.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 787.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 255.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 955.0 | mL.min-1.kg-1 | Mus musculus |
| F | 5.0 | % | Rattus norvegicus |
| F | 7.0 | % | Mus musculus |
| Fu | 0.24 | - | Rattus norvegicus |
| Fu | 0.27 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 0.19 | nM | 9.72 | Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia ... | 32717371 |
| Tyrosine-protein kinase ZAP-70 | Kd | = | 400.0 | nM | 6.4 | Binding affinity to ZAP70 (unknown origin) | 32717371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717371 | 10.1016/j.bmcl.2020.127433 | ADMET | 16 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | No relevant target | 3 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | Tyrosine-protein kinase SYK | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | SU-DHL-2 | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | Tyrosine-protein kinase ZAP-70 | 1 |
| 32717371 | 10.1016/j.bmcl.2020.127433 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine