Compound Detail
CHEMBL5183599
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CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
Basic Information
| ChEMBL ID | CHEMBL5183599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWAWVSPPYJMUDQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
6.67
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.24 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 0.24 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.351 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 91.66 | nM | Rattus norvegicus |
| T1/2 | 2.56 | hr | Rattus norvegicus |
| Tmax | 2.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 0.41 | nM | 9.39 | Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followe... | 34742015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34742015 | 10.1016/j.ejmech.2021.113951 | ADMET | 6 |
| 34742015 | 10.1016/j.ejmech.2021.113951 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine