Compound Detail
CHEMBL4084005
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Basic Information
| ChEMBL ID | CHEMBL4084005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRDYZUYHBOVBPO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.76
ALogP
7
HBA
0
HBD
45.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.1 | 6.635 | 8.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 8.0 | nM | 8.1 | Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30... | 28731719 |
| Autotaxin | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... | 28731719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731719 | 10.1021/acs.jmedchem.7b00647 | Autotaxin | 4 |
Data from ChEMBL 36 via Core Engine