Compound Detail
CHEMBL5605928
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C=CC[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5605928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAYFRSZDUIHHPQ-QHCPKHFHSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
474.9
MW (Da)
6.00
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.3 | 5.2233 | 4969.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.03 | 5.03 | 9321.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.49 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.425 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 4969.0 | nM | 5.3 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 6225.0 | nM | 5.21 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 6966.0 | nM | 5.16 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 9321.0 | nM | 5.03 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
| - | 10.6019/CHEMBL5661955 | ADMET | 1 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine