Compound Detail
CHEMBL4645676
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Nc1nc2[nH]c(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4645676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNYRTDSOLMEARE-HNNXBMFYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
0.89
ALogP
7
HBA
6
HBD
200.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.34 | 8.295 | 4.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as... | 32503687 |
| Unchecked | IC50 | = | 4.6 | nM | 8.34 | Inhibition of GARFTase in Chinese Hamster RT16 cells expressing human FRalpha as... | 32503687 |
| Unchecked | IC50 | = | 5.6 | nM | 8.25 | Inhibition of GARFTase in Chinese Hamster D4 cells expressing human FRbeta asses... | 32503687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32503687 | 10.1016/j.bmc.2020.115544 | Unchecked | 6 |
| 32503687 | 10.1016/j.bmc.2020.115544 | Trifunctional purine biosynthetic protein adenosine-3 | 6 |
Data from ChEMBL 36 via Core Engine