Compound Detail
CHEMBL227491
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Basic Information
| ChEMBL ID | CHEMBL227491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHQFUPTZQYGGHC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
2.76
ALogP
2
HBA
1
HBD
41.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 5.53 | 5.485 | 2980.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 4.12 | 4.12 | 75857.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2850.0 | nM | 5.54 | Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tr... | 30108875 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to... | 28688273 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 3650.0 | nM | 5.44 | Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues... | 28688273 |
| U-937 | IC50 | = | 76500.0 | nM | 4.12 | Cytotoxicity against human U937 cells | 17088067 |
| U-937 | IC50 | = | 75857.76 | nM | 4.12 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28688273 | 10.1016/j.ejmech.2017.06.060 | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| 19651509 | 10.1016/j.bmcl.2009.03.004 | Transthyretin | 3 |
| - | 10.1007/s00044-011-9896-6 | Raji | 2 |
| - | 10.1007/s00044-011-9896-6 | NON-PROTEIN TARGET | 2 |
| - | 10.1007/s00044-011-9896-6 | HeLa | 2 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | U-937 | 1 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
| 28688273 | 10.1016/j.ejmech.2017.06.060 | No relevant target | 1 |
| 30108875 | 10.1039/C7MD00226B | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine