Compound Detail
CHEMBL595636
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Cc1c(C)c2c(c(CO[N+](=O)[O-])c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
Basic Information
| ChEMBL ID | CHEMBL595636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAPWODIZOMEHPJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
8.24
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-tocopherol transfer protein CHEMBL3308919 | Kd | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-tocopherol transfer protein | Kd | = | 1130.0 | nM | 5.95 | Displacement of NBD-Toc from human recombinant alphaTTP | 19897374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19897374 | 10.1016/j.bmc.2009.10.046 | Alpha-tocopherol transfer protein | 1 |
Data from ChEMBL 36 via Core Engine