Compound Detail
CHEMBL3344303
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Basic Information
| ChEMBL ID | CHEMBL3344303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXJBQAMLLCEHTI-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
1.52
ALogP
4
HBA
6
HBD
150.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.87
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | IC50 | 8.87 | 8.87 | 1.4 | 1 |
| Genome polyprotein CHEMBL3308998 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Genome polyprotein CHEMBL5980 | Ki | 5.7 | 5.7 | 2000.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
| Genome polyprotein CHEMBL3308998 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2797 | hr | - |
| T1/2 | 0.2972 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | IC50 | = | 1.35 | nM | 8.87 | Inhibition of trypsin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate pr... | 31103899 |
| Genome polyprotein | Ki | = | 2000.0 | nM | 5.7 | Inhibition of dengue virus-2 NS2B-NS3 protease | 25305334 |
| Genome polyprotein | Ki | = | 2000.0 | nM | 5.7 | Inhibition of DENV2 NS2B-NS3 protease | 34601454 |
| Genome polyprotein | Ki | = | 2000.0 | nM | 5.7 | Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant | 34601454 |
| Prothrombin | IC50 | = | 4080.0 | nM | 5.39 | Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate p... | 31103899 |
| Genome polyprotein | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of dengue virus-2 NS2B-NS3 protease | 25305334 |
| Unchecked | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of DENV2 NS2B-G4-S-G4-NS3 protease using Bz-nKRR-AMC as substrate pre... | 27092412 |
| Genome polyprotein | IC50 | = | 14400.0 | nM | 4.84 | Inhibition of dengue virus serotype 2 His-tagged NS2B cofactor domain-NS3 protea... | 31103899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31103899 | 10.1016/j.ejmech.2019.05.025 | Genome polyprotein | 10 |
| 31103899 | 10.1016/j.ejmech.2019.05.025 | No relevant target | 4 |
| 25305334 | 10.1016/j.ejmech.2014.10.010 | Genome polyprotein | 2 |
| 31103899 | 10.1016/j.ejmech.2019.05.025 | Prothrombin | 2 |
| 31103899 | 10.1016/j.ejmech.2019.05.025 | Trypsin | 2 |
| 34601454 | 10.1016/j.bmc.2021.116415 | Genome polyprotein | 2 |
| 31103899 | 10.1016/j.ejmech.2019.05.025 | Unchecked | 1 |
| 34458734 | 10.1039/D1MD00080B | Genome polyprotein | 1 |
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine