Compound Detail
CHEMBL3087998
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Basic Information
| ChEMBL ID | CHEMBL3087998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBTPEUAQRSSTFK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
2.17
ALogP
6
HBA
3
HBD
135.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 4.32 | 4.32 | 47600.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | IC50 | 4.14 | 4.14 | 72900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 47600.0 | nM | 4.32 | Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green ... | 24215819 |
| 5'-nucleotidase | IC50 | = | 72900.0 | nM | 4.14 | Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green mo... | 24215819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24215819 | 10.1016/j.ejmech.2013.10.053 | 5'-nucleotidase | 2 |
| 24215819 | 10.1016/j.ejmech.2013.10.053 | HCEC | 1 |
| 24215819 | 10.1016/j.ejmech.2013.10.053 | NCI-H157 | 1 |
Data from ChEMBL 36 via Core Engine