Compound Detail
CHEMBL2313077
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Basic Information
| ChEMBL ID | CHEMBL2313077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWSURKONPGIXBR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
350.1
MW (Da)
4.97
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human adenovirus 5 CHEMBL612237 | IC50 | 7.1 | 6.44 | 80.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.78 | 1600.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human adenovirus 5 | IC50 | = | 80.0 | nM | 7.1 | Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse... | 32045239 |
| HCT-116 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 26272032 |
| HEK293 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... | 26272032 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of NS-1in Zika virus | 33689873 |
| Human adenovirus 5 | IC50 | = | 1670.0 | nM | 5.78 | Antiviral activity against Human adenovirus 5 infected in human A549 cells asses... | 32045239 |
| Unchecked | IC50 | = | 1720.0 | nM | 5.76 | Inhibition of envelope protein in Zika virus | 33689873 |
| ADMET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045239 | 10.1021/acs.jmedchem.9b01950 | Human adenovirus 5 | 8 |
| 37804994 | 10.1016/j.bmcl.2023.129498 | SH-SY5Y | 5 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | Rattus norvegicus | 4 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | HCT-116 | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | Unchecked | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | ADMET | 2 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | Unchecked | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | HEK293 | 1 |
| 32045239 | 10.1021/acs.jmedchem.9b01950 | A549 | 1 |
| 32045239 | 10.1021/acs.jmedchem.9b01950 | Unchecked | 1 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | No relevant target | 1 |
| 37058956 | 10.1016/j.ejmech.2023.115320 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine