Compound Detail
CHEMBL5598717
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
O=C(Nc1cc(Cl)cc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc(-c3nn[nH]n3)c2)c1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5598717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGZPOUICSDGZCK-LOYHVIPDSA-N |
7
Targets
10
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
565.1
MW (Da)
6.65
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.23
EC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 5.47 | 5.285 | 3423.0 | 2 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.23 | 5.22 | 5875.0 | 3 |
| NS3 protease CHEMBL5705863 | IC50 | 5.22 | 5.22 | 6031.0 | 1 |
| NS3 protease CHEMBL5705862 | IC50 | 5.18 | 5.18 | 6635.0 | 1 |
| NS3 protease CHEMBL5705864 | IC50 | 5.17 | 5.17 | 6834.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.16 | 5.16 | 6869.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.1 | 5.1 | 7984.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.32 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.601 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5661943 | Zika virus | 4 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 4 |
| - | 10.6019/CHEMBL5661955 | ADMET | 4 |
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 10.6019/CHEMBL5598561 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine