Compound Detail
CHEMBL187650
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Basic Information
| ChEMBL ID | CHEMBL187650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCSYPJNAQMYNHG-HLTSFMKQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
-1.13
ALogP
8
HBA
4
HBD
136.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 4.9 | 4.9 | 12680.0 | 1 |
| Col2 CHEMBL614462 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.37 | 4.37 | 42800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 12680.0 | nM | 4.9 | Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human pl... | 15482939 |
| Col2 | IC50 | = | 39200.0 | nM | 4.41 | Concentration required for 50% inhibition of Col2 cell line (human colon carcino... | 15482939 |
| A549 | IC50 | = | 42800.0 | nM | 4.37 | Concentration required for 50% inhibition of A549 cell line (human lung carcinom... | 15482939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482939 | 10.1016/j.bmcl.2004.08.047 | Adenosylhomocysteinase | 1 |
| 15482939 | 10.1016/j.bmcl.2004.08.047 | Col2 | 1 |
| 15482939 | 10.1016/j.bmcl.2004.08.047 | A549 | 1 |
Data from ChEMBL 36 via Core Engine