Compound Detail
CHEMBL1721135
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Basic Information
| ChEMBL ID | CHEMBL1721135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAIALGLSVDABPL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
2.82
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Hexokinase CHEMBL1741201 | IC50 | 5.35 | 5.35 | 4437.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... | 23632366 |
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... | 35099959 |
| Hexokinase | IC50 | = | 4437.67 | nM | 5.35 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23632366 | 10.1016/j.bmc.2013.03.075 | Caspase-3 | 1 |
| 35099959 | 10.1021/acs.jmedchem.1c02102 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine