Compound Detail
CHEMBL1235508
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CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL1235508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITHEXJVPOWHKC-UUWRZZSWSA-O |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
679.0
MW (Da)
9.68
ALogP
7
HBA
1
HBD
108.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
34
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid-binding protein, heart CHEMBL3344 | Kd | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid-binding protein, heart | Kd | = | 3.6 | nM | 8.44 | Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 60 u... | 24581547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24581547 | 10.1016/j.bmc.2014.02.001 | Fatty acid-binding protein, heart | 1 |
Data from ChEMBL 36 via Core Engine