Compound Detail
CHEMBL5512580
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COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n([C@@H](C)c4ccccc4)c3n1)CN(C)CC2
Basic Information
| ChEMBL ID | CHEMBL5512580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWUMRSIFUUBLNA-INIZCTEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.72
ALogP
8
HBA
2
HBD
98.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 7.77 | 7.77 | 16.9 | 1 |
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 | = | 16.93 | nM | 7.77 | Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincu... | 38479166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38479166 | 10.1016/j.ejmech.2024.116310 | Mitogen-activated protein kinase kinase kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine