Compound Detail
CHEMBL4872976
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O=C(O)CCCNCc1ccc2c(C(F)(F)F)c(O[C@H]3CC[C@@H](C(F)(F)F)CC3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4872976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REDQHELTRBMLQM-CALCHBBNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
6.31
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as sub... | 34267882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267882 | 10.1021/acsmedchemlett.1c00211 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine