Compound Detail
CHEMBL5205694
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C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2
Basic Information
| ChEMBL ID | CHEMBL5205694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWYYJSPXAHPDSQ-DEXQXJORSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.75
ALogP
6
HBA
2
HBD
90.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.03
IC50 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Interleukin-2 CHEMBL5880 | EC50 | 8.03 | 8.03 | 9.4 | 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 | = | 0.05 | nM | 10.3 | Inhibition of HPK1 (unknown origin) in presence of ATP | 35696642 |
| Interleukin-2 | EC50 | = | 9.4 | nM | 8.03 | Inhibition of IL-2 (unknown origin) | 35696642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696642 | 10.1021/acs.jmedchem.2c00172 | Mitogen-activated protein kinase kinase kinase kinase 1 | 1 |
| 35696642 | 10.1021/acs.jmedchem.2c00172 | Interleukin-2 | 1 |
Data from ChEMBL 36 via Core Engine