Compound Detail
CHEMBL1729965
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Basic Information
| ChEMBL ID | CHEMBL1729965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFRCTDKVBCHTRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
261.7
MW (Da)
3.71
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase CHEMBL1741201 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase | IC50 | = | 1970.0 | nM | 5.71 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Genome polyprotein | IC50 | = | 2010.0 | nM | 5.7 | Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate ... | 35816877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Staphylococcus aureus | 4 |
| 35816877 | 10.1016/j.ejmech.2022.114576 | Genome polyprotein | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Escherichia coli | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Pseudomonas aeruginosa | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Klebsiella pneumoniae | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Candida albicans | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Cryptococcus neoformans | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Sporothrix schenckii | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Trichophyton mentagrophytes | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Aspergillus fumigatus | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Candida parapsilosis | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Plasmodium falciparum | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine