Compound Detail
CHEMBL4871014
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C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
Basic Information
| ChEMBL ID | CHEMBL4871014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZASAAIJIFDWSB-BFWXTJNGSA-N |
3
Targets
3
Activities
1
Assay Types
30
PK Parameters
19
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
7.75
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL4595 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 594.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3969.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1390.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6591.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 369.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 614.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 6170.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3020.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8840.0 | ng.hr.mL-1 | Mus musculus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.3 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 6.09 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.6 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 1495.72 | nM | Rattus norvegicus |
| Cmax | 691.75 | nM | Canis lupus familiaris |
| Cmax | 163.74 | nM | Macaca fascicularis |
| Cmax | 2336.49 | nM | Mus musculus |
| Cmax | 504.09 | nM | Mus musculus |
| Cmax | 1968.54 | nM | Mus musculus |
| Cmax | 1514.12 | nM | Mus musculus |
| F | 66.0 | % | Rattus norvegicus |
| F | 69.0 | % | Canis lupus familiaris |
| F | 34.0 | % | Macaca fascicularis |
| F | 51.0 | % | Mus musculus |
| Fu | 0.0045 | - | Rattus norvegicus |
| Fu | 0.0066 | - | Homo sapiens |
| Fu | 0.00599 | - | Mus musculus |
| Fu | 0.00096 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as sub... | 34267882 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of LPA in rat plasma after 18 hrs by LC-MS/MS analysis | 34267882 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of LPA in human plasma after 18 hrs by LC-MS/MS analysis | 34267882 |
Literature References
Data from ChEMBL 36 via Core Engine