Compound Detail
CHEMBL3889955
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Basic Information
| ChEMBL ID | CHEMBL3889955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCPLKLWIHLHYHO-INIZCTEOSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.9
MW (Da)
5.96
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.7 | 8.25 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 72.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholi... | 27780639 |
| Autotaxin | IC50 | = | 16.0 | nM | 7.8 | Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophos... | 27780639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780639 | 10.1016/j.bmcl.2016.10.036 | ADMET | 4 |
| 27780639 | 10.1016/j.bmcl.2016.10.036 | Autotaxin | 2 |
Data from ChEMBL 36 via Core Engine