Compound Detail
CHEMBL1735482
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Basic Information
| ChEMBL ID | CHEMBL1735482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZBBOHUCBTXJQY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.1
MW (Da)
1.03
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.36
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.36 | 6.16 | 435.2 | 2 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 5.58 | 5.58 | 2661.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.05 | 4.955 | 8910.0 | 2 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 435.23 | nM | 6.36 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Unchecked | IC50 | = | 1096.0 | nM | 5.96 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 2661.0 | nM | 5.58 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Hexokinase HKDC1 | IC50 | = | 8910.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 13800.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Protein S100-A4 | EC50 | = | 16000.0 | nM | 4.8 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27663546 | 10.1016/j.bmc.2016.09.028 | Matrix protein P17 | 2 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | No relevant target | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | HEK-293T | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | MT4 | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | CEM-SS | 1 |
| 30562026 | 10.1021/acs.jmedchem.8b01720 | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine