Compound Detail
CHEMBL5579682
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNC(=O)c1n[nH]c2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
Basic Information
| ChEMBL ID | CHEMBL5579682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRHWVPRLEYXURW-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
3.86
ALogP
6
HBA
3
HBD
126.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.8
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| eIF-2-alpha kinase GCN2 CHEMBL5358 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| eIF-2-alpha kinase GCN2 CHEMBL5358 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 66000000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 88.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 10400.0 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| Fu | 0.03 | - | Homo sapiens |
| Fu | 0.002 | - | Rattus norvegicus |
| T1/2 | 8.9 | 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 | = | 15.0 | nM | 7.82 | Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated f... | 38530741 |
| eIF-2-alpha kinase GCN2 | EC50 | = | 160.0 | nM | 6.8 | Activation of GCN2 in HEK293 cells transfected with ATF4 response element preinc... | 38530741 |
| Cytochrome P450 3A4 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubat... | 38530741 |
| Eukaryotic translation initiation factor 2-alpha kinase 3 | EC50 | = | 6100.0 | nM | 5.21 | Activation of PERK in HEK293 cells transfected with ATF4 response element preinc... | 38530741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38530741 | 10.1021/acs.jmedchem.3c02384 | ADMET | 17 |
| 38530741 | 10.1021/acs.jmedchem.3c02384 | eIF-2-alpha kinase GCN2 | 3 |
| 38530741 | 10.1021/acs.jmedchem.3c02384 | Eukaryotic translation initiation factor 2-alpha kinase 3 | 2 |
| 38530741 | 10.1021/acs.jmedchem.3c02384 | Cytochrome P450 3A4 | 1 |
| 38530741 | 10.1021/acs.jmedchem.3c02384 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine