Compound Detail
CHEMBL5605516
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O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3cc(C4CC4)[nH]n3)nc12
Basic Information
| ChEMBL ID | CHEMBL5605516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKXRSHDOYIAZDF-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
418.9
MW (Da)
4.34
ALogP
4
HBA
4
HBD
98.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.54 | 7.2833 | 29.0 | 3 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.29 | 5.21 | 5154.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 4.99 | 4.99 | 10137.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 29.0 | nM | 7.54 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 61.0 | nM | 7.21 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 80.0 | nM | 7.1 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 5154.0 | nM | 5.29 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 7323.0 | nM | 5.13 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 10137.0 | nM | 4.99 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine