Compound Detail
CHEMBL522455
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL522455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPLMCWYQFZQLIA-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
1.40
ALogP
7
HBA
5
HBD
175.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.49 | 7.49 | 32.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 32.3 | nM | 7.49 | Inhibition of GARFTase in human KB cells assessed as inhibition of incorporation... | 19371039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19371039 | 10.1021/jm8011323 | NON-PROTEIN TARGET | 8 |
| 19371039 | 10.1021/jm8011323 | KB | 2 |
| 19371039 | 10.1021/jm8011323 | IGROV-1 | 2 |
| 19371039 | 10.1021/jm8011323 | Trifunctional purine biosynthetic protein adenosine-3 | 2 |
| 19371039 | 10.1021/jm8011323 | Folate receptor alpha | 1 |
| 19371039 | 10.1021/jm8011323 | Folate receptor beta | 1 |
Data from ChEMBL 36 via Core Engine