Compound Detail
CHEMBL5281651
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5281651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LILMNYQDQBNGCW-SSHHRWTQSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
-1.64
ALogP
11
HBA
5
HBD
190.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of FTO (unknown origin) expressed in Escherichia coli BL21(DE3) using... | 38805939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35063732 | 10.1016/j.ejmech.2022.114118 | N6-adenosine-methyltransferase catalytic subunit | 2 |
| 36692498 | 10.1021/acs.jmedchem.2c01601 | METTL3/METTL14 | 1 |
| 38805939 | 10.1016/j.ejmech.2024.116526 | Alpha-ketoglutarate-dependent dioxygenase FTO | 1 |
Data from ChEMBL 36 via Core Engine