Compound Detail
CHEMBL443750
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Basic Information
| ChEMBL ID | CHEMBL443750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNWSSGDDXRUDAG-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
297.1
MW (Da)
0.23
ALogP
4
HBA
6
HBD
147.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase CHEMBL4151 | IC50 | 6.09 | 5.25 | 810.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 7900.0 | 2 |
| Vacuolar-type proton translocating pyrophosphatase 1 CHEMBL4386 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of Trypanosoma cruzi hexokinase | 17329254 |
| Unchecked | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... | 18789701 |
| Unchecked | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... | 18789701 |
| Vacuolar-type proton translocating pyrophosphatase 1 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... | 16162013 |
| Hexokinase | IC50 | = | 14800.0 | nM | 4.83 | Inhibitory activity against Trypanosoma cruzi hexokinase | 16392806 |
| Hexokinase | IC50 | = | 14791.08 | nM | 4.83 | Inhibitory activity against Trypanosoma cruzi hexokinase | 16392806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18789701 | 10.1016/j.bmc.2008.08.047 | Unchecked | 3 |
| 16392806 | 10.1021/jm0582625 | Hexokinase | 2 |
| 16162013 | 10.1021/jm058220g | Vacuolar-type proton translocating pyrophosphatase 1 | 1 |
| 16392806 | 10.1021/jm0582625 | KB | 1 |
| 16392806 | 10.1021/jm0582625 | ADMET | 1 |
| 16392806 | 10.1021/jm0582625 | Dictyostelium discoideum | 1 |
| 17329254 | 10.1074/jbc.m607286200 | Hexokinase | 1 |
| 18789701 | 10.1016/j.bmc.2008.08.047 | MCF7 | 1 |
| 18789701 | 10.1016/j.bmc.2008.08.047 | SF-268 | 1 |
| 18789701 | 10.1016/j.bmc.2008.08.047 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine