Compound Detail
CHEMBL3219622
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CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3219622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJZCMDVKJVQZOK-OXDQJDMFSA-M |
| Parent Compound | CHEMBL3305912 |
| Active Moiety | CHEMBL3305912 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
851.2
MW (Da)
9.68
ALogP
11
HBA
4
HBD
186.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
40
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor A, long form CHEMBL1783 | Kd | 10.6 | 8.93 | 0.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 8.0 | 8.0 | 9.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor A, long form | Kd | = | 0.025 | nM | 10.6 | Binding affinity to His-tagged human recombinant truncated del2 VEGF165 (amino a... | - |
| Vascular endothelial growth factor A, long form | Kd | = | 0.046 | nM | 10.34 | Binding affinity to His-tagged human recombinant full length VEGF165 (amino acid... | - |
| Unchecked | Kd | = | 9.9 | nM | 8.0 | Binding affinity to human DNA polymerase 1 (amino acid residues M1 to R95) by su... | - |
| Vascular endothelial growth factor A, long form | Kd | = | 1400.0 | nM | 5.85 | Binding affinity to His-tagged human recombinant truncated del4 VEGF165 (amino a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00180A | Vascular endothelial growth factor A, long form | 9 |
| - | 10.1039/C1MD00180A | Unchecked | 4 |
| - | 10.1039/C1MD00180A | Neurogenic locus notch homolog protein 1 | 1 |
| - | 10.1039/C1MD00180A | Bone morphogenetic protein receptor type-2 | 1 |
| - | 10.1039/C1MD00180A | Bone morphogenetic protein 2 | 1 |
| - | 10.1039/C1MD00180A | Platelet-derived growth factor receptor beta | 1 |
| - | 10.1039/C1MD00180A | Epidermal growth factor receptor | 1 |
| - | 10.1039/C1MD00180A | Pro-epidermal growth factor | 1 |
| - | 10.1039/C1MD00180A | Ephrin type-B receptor 4 | 1 |
| - | 10.1039/C1MD00180A | Ephrin type-B receptor 2 | 1 |
| - | 10.1039/C1MD00180A | Angiopoietin-1 receptor | 1 |
| - | 10.1039/C1MD00180A | Angiopoietin-1 | 1 |
| - | 10.1039/C1MD00180A | Fibroblast growth factor 2 | 1 |
| - | 10.1039/C1MD00180A | Fibroblast growth factor 1 | 1 |
| - | 10.1039/C1MD00180A | Insulin-like growth factor 1 receptor | 1 |
| - | 10.1039/C1MD00180A | Insulin-like growth factor I | 1 |
| - | 10.1039/C1MD00180A | TGF-beta receptor type-2 | 1 |
| - | 10.1039/C1MD00180A | Transforming growth factor beta-2 proprotein | 1 |
| - | 10.1039/C1MD00180A | Neuropilin-1 | 1 |
| - | 10.1039/C1MD00180A | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine