Compound Detail
CHEMBL3596260
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C[C@H](CCCn1cc(CCCC(=O)O)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3596260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXCGUSKABBJDQP-NSDFNNNCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
6.12
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Ki 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | Ki | = | 2200.0 | nM | 5.66 | Inhibition of ST3Gal 1 (unknown origin) | - |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of ST3Gal 1 (unknown origin) | - |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Sialyltransferase (unknown origin) | 31830636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00086B | CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | 2 |
| 31830636 | 10.1016/j.ejmech.2019.111909 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine