Compound Detail
CHEMBL4103247
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Basic Information
| ChEMBL ID | CHEMBL4103247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDWHWHNSNXLWPZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
195.2
MW (Da)
2.62
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 5.91 | 5.91 | 1231.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.02 | 5.02 | 9520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 1231.0 | nM | 5.91 | Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... | 28245354 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9520.0 | nM | 5.02 | Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye b... | 33341650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28245354 | 10.1021/acs.jmedchem.7b00045 | ADMET | 5 |
| 28245354 | 10.1021/acs.jmedchem.7b00045 | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 33341650 | 10.1016/j.ejmech.2020.113071 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine