Compound Detail
CHEMBL4643623
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Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4643623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVVUJZMZPKPMOO-HNNXBMFYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
1.61
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 9.52 | 7.82 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.22 | 8.0133 | 0.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as... | 32503687 |
| Unchecked | IC50 | = | 0.6 | nM | 9.22 | Inhibition of GARFTase in Chinese Hamster D4 cells expressing human FRbeta asses... | 32503687 |
| Unchecked | IC50 | = | 2.56 | nM | 8.59 | Inhibition of GARFTase in Chinese Hamster RT16 cells expressing human FRalpha as... | 32503687 |
| Unchecked | IC50 | = | 593.0 | nM | 6.23 | Inhibition of GARFTase in Chinese Hamster MTXRII-OuaR2-4 R2 cells expressing hum... | 32503687 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 757.0 | nM | 6.12 | Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as... | 32503687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32503687 | 10.1016/j.bmc.2020.115544 | Unchecked | 7 |
| 32503687 | 10.1016/j.bmc.2020.115544 | Trifunctional purine biosynthetic protein adenosine-3 | 7 |
Data from ChEMBL 36 via Core Engine