Compound Detail
CHEMBL4850429
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C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
Basic Information
| ChEMBL ID | CHEMBL4850429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVBVJNRYMZQZLO-SJXCIRCQSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
7.20
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 94.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.0022 | - | Rattus norvegicus |
| Fu | 0.0018 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 1.4 | nM | 8.85 | 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 | ADMET | 9 |
| 34267882 | 10.1021/acsmedchemlett.1c00211 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34267882 | 10.1021/acsmedchemlett.1c00211 | Autotaxin | 1 |
| 34267882 | 10.1021/acsmedchemlett.1c00211 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine