Compound Detail
CHEMBL5196751
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CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(C#N)c4)c3n2)C1
Basic Information
| ChEMBL ID | CHEMBL5196751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYGOLUAWPKSADL-QKFKETGDSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
3.99
ALogP
10
HBA
2
HBD
134.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| eIF-2-alpha kinase GCN2 CHEMBL5358 | IC50 | 8.1 | 7.78 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1150.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 0.85 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| eIF-2-alpha kinase GCN2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of GCN2 (unknown origin) | 36127295 |
| eIF-2-alpha kinase GCN2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylati... | 36127295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36127295 | 10.1021/acs.jmedchem.2c00736 | ADMET | 4 |
| 36127295 | 10.1021/acs.jmedchem.2c00736 | eIF-2-alpha kinase GCN2 | 2 |
Data from ChEMBL 36 via Core Engine