Compound Detail
CHEMBL3322562
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CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL3322562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKNNHBJXLUMONV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545569 |
| Active Moiety | CHEMBL3545569 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
4.32
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | Ki | = | 1.5 | nM | 8.82 | Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as ... | 25022879 |
| Adenosylhomocysteinase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as ... | 25022879 |
| Adenosylhomocysteinase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as ... | 26037610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25022879 | 10.1016/j.bmcl.2014.06.008 | Adenosylhomocysteinase | 2 |
| 26037610 | 10.1016/j.bmc.2015.05.018 | Adenosylhomocysteinase | 1 |
Data from ChEMBL 36 via Core Engine