Compound Detail
CHEMBL5604355
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CNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
Basic Information
| ChEMBL ID | CHEMBL5604355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPGZUVLMGRCMZ-JOCHJYFZSA-N |
4
Targets
8
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
431.9
MW (Da)
4.39
ALogP
4
HBA
4
HBD
81.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
EC50 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.89 | 7.715 | 13.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.55 | 6.55 | 281.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.81 | 5.785 | 1544.0 | 2 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.67 | 4.5333 | 21183.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 8 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 4 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 4 |
| - | 10.6019/CHEMBL5661955 | ADMET | 4 |
| - | 10.6019/CHEMBL5674852 | ADMET | 4 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine