Compound Detail
CHEMBL1453503
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Basic Information
| ChEMBL ID | CHEMBL1453503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFUGVANZIRUHLB-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
315.2
MW (Da)
4.45
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 5.92 | 1003.0 | 2 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 4.49 | 4.49 | 32191.0 | 1 |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164 | IC50 | 4.33 | 4.33 | 46923.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1003.0 | nM | 6.0 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| M-phase inducer phosphatase 2 | IC50 | = | 1160.0 | nM | 5.94 | Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 ... | 25703307 |
| Unchecked | IC50 | = | 1446.0 | nM | 5.84 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Protein RecA | EC50 | = | 7000.0 | nM | 5.16 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 32191.0 | nM | 4.49 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 46923.0 | nM | 4.33 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25703307 | 10.1016/j.bmc.2015.01.043 | M-phase inducer phosphatase 2 | 1 |
Data from ChEMBL 36 via Core Engine