Compound Detail
CHEMBL491298
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Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL491298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDRLYZWSSWDGRX-SFHVURJKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
2.96
ALogP
7
HBA
5
HBD
175.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.58 | 7.58 | 26.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.97 | 6.705 | 108.0 | 2 |
| KB CHEMBL398 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 26.6 | nM | 7.58 | Inhibition of GARFTase in human KB cells assessed as inhibition of incorporation... | 19371039 |
| NON-PROTEIN TARGET | IC50 | = | 108.0 | nM | 6.97 | Antiproliferative activity against chinese hamster RT16 cells expressing human f... | 19371039 |
| KB | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human KB cells expressing human reduced folat... | 19371039 |
| IGROV-1 | IC50 | = | 334.0 | nM | 6.48 | Antiproliferative activity against human IGROV1 cells expressing human reduced f... | 19371039 |
| NON-PROTEIN TARGET | IC50 | = | 364.0 | nM | 6.44 | Antiproliferative activity against chinese hamster D4 cells expressing human fol... | 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