Compound Detail
CHEMBL5599838
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CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
Basic Information
| ChEMBL ID | CHEMBL5599838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXAMBTBBWHMYHI-XMMPIXPASA-N |
8
Targets
26
Activities
2
Assay Types
9
PK Parameters
15
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
5.16
ALogP
4
HBA
4
HBD
81.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 24 meas. best 7.8
EC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.8 | 7.4683 | 16.0 | 6 |
| NS3 CHEMBL5705861 | IC50 | 6.82 | 6.625 | 152.0 | 4 |
| Zika virus CHEMBL4296612 | EC50 | 5.85 | 5.85 | 1417.0 | 1 |
| NS3 protease CHEMBL5705862 | IC50 | 5.69 | 5.41 | 2056.0 | 2 |
| NS3 protease CHEMBL5705863 | IC50 | 5.66 | 5.405 | 2207.0 | 2 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.39 | 4.9425 | 4105.0 | 8 |
| NS3 protease CHEMBL5705864 | IC50 | 5.36 | 5.095 | 4384.0 | 2 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.3 | 5.3 | 5047.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.22 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.04 | mL.min-1.g-1 | Mus musculus |
| Fu | 0.7 | - | Bos taurus |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.03 | - | Homo sapiens |
| T1/2 | 1.199 | hr | Homo sapiens |
| T1/2 | 2.888 | hr | Homo sapiens |
| T1/2 | 2.521 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5674856 | ADMET | 15 |
| - | 10.6019/CHEMBL5665440 | ADMET | 12 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 8 |
| - | 10.6019/CHEMBL5674852 | ADMET | 8 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 6 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 6 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 6 |
| - | 10.6019/CHEMBL5661955 | ADMET | 6 |
| - | 10.6019/CHEMBL5604061 | NS3 | 4 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 2 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 2 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 2 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 2 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine