Compound Detail
CHEMBL248120
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CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(O)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL248120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNUXWDRMQSICPA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.55
ALogP
4
HBA
2
HBD
75.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid-binding protein, adipocyte CHEMBL2083 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Fatty acid-binding protein, heart CHEMBL3344 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Fatty acid-binding protein 5 CHEMBL3674 | Ki | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid-binding protein, adipocyte | Ki | = | 28.0 | nM | 7.55 | Displacement of 1,8-ANS from aFABP by fluorescence based-assay | 17502136 |
| Fatty acid-binding protein, heart | Ki | = | 360.0 | nM | 6.44 | Displacement of 1,8-ANS from mFABP by fluorescence based-assay | 17502136 |
| Fatty acid-binding protein 5 | Ki | = | 550.0 | nM | 6.26 | Displacement of 1,8-ANS from eFABP by fluorescence based-assay | 17502136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502136 | 10.1016/j.bmcl.2006.12.044 | Fatty acid-binding protein, adipocyte | 1 |
| 17502136 | 10.1016/j.bmcl.2006.12.044 | Fatty acid-binding protein, heart | 1 |
| 17502136 | 10.1016/j.bmcl.2006.12.044 | Fatty acid-binding protein 5 | 1 |
Data from ChEMBL 36 via Core Engine