Compound Detail
CHEMBL5555788
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Basic Information
| ChEMBL ID | CHEMBL5555788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUJPITIYCZFUQQ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.06
ALogP
6
HBA
1
HBD
66.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 7.91 | 7.105 | 12.4 | 2 |
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.87 | 4.87 | 13640.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2047.44 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 12.44 | nM | 7.91 | Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP add... | 38350360 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 14.67 | nM | 7.83 | Inhibition of GLK (unknown origin) | 38350360 |
| Tyrosine-protein kinase Lck | IC50 | = | 21.94 | nM | 7.66 | Inhibition of LCK (unknown origin) | 38350360 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 501.75 | nM | 6.3 | Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphor... | 38350360 |
| Jurkat | IC50 | = | 13640.0 | nM | 4.87 | Cytotoxicity against human Jurkat cells incubated for 48 hrs by Cell Titer Glo a... | 38350360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38350360 | 10.1016/j.ejmech.2024.116206 | Mitogen-activated protein kinase kinase kinase kinase 1 | 2 |
| 38350360 | 10.1016/j.ejmech.2024.116206 | Mitogen-activated protein kinase kinase kinase kinase 3 | 1 |
| 38350360 | 10.1016/j.ejmech.2024.116206 | Tyrosine-protein kinase Lck | 1 |
| 38350360 | 10.1016/j.ejmech.2024.116206 | ADMET | 1 |
| 38350360 | 10.1016/j.ejmech.2024.116206 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine