Compound Detail
CHEMBL3290657
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Basic Information
| ChEMBL ID | CHEMBL3290657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMSDZLLFAYEYCD-XSSZXYGBSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
252.2
MW (Da)
0.21
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 8.89 | 8.145 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 86.0 | % | Rattus norvegicus |
| F | 99.0 | % | Canis lupus familiaris |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 3.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine ... | 24813734 |
| Adenosylhomocysteinase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant human AHCY using SAH as substrate assessed as formatio... | 24813734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Rattus norvegicus | 5 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Canis familiaris | 3 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Adenosylhomocysteinase | 2 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Molecular identity unknown | 2 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | No relevant target | 1 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Adenosine deaminase | 1 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine