Compound Detail
CHEMBL3597821
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CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL3597821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLERKPYXQJNREW-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
681.7
MW (Da)
6.73
ALogP
6
HBA
1
HBD
91.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as ... | 26037610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26037610 | 10.1016/j.bmc.2015.05.018 | Adenosylhomocysteinase | 1 |
Data from ChEMBL 36 via Core Engine