Compound Detail
CHEMBL4636872
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Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4636872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKWBWLAVVVNVRI-HNNXBMFYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
0.93
ALogP
7
HBA
7
HBD
203.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.82 | 7.306 | 1.5 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 0.95 | nM | 9.02 | Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as... | 32503687 |
| Unchecked | IC50 | = | 1.51 | nM | 8.82 | Inhibition of GARFTase in Chinese Hamster D4 cells expressing human FRbeta asses... | 32503687 |
| Unchecked | IC50 | = | 1.76 | nM | 8.75 | Inhibition of GARFTase in Chinese Hamster RT16 cells expressing human FRalpha as... | 32503687 |
| Unchecked | IC50 | = | 235.0 | nM | 6.63 | Inhibition of GARFTase in Chinese Hamster MTXRII-OuaR2-4 R2 cells expressing hum... | 32503687 |
| Unchecked | IC50 | = | 670.0 | nM | 6.17 | Inhibition of GARFTase in Chinese Hamster PC43-10 cells expressing human RFC ass... | 32503687 |
| Unchecked | IC50 | = | 697.0 | nM | 6.16 | Inhibition of GARFTase in Chinese Hamster MTXRII-OuaR2-4/RFC/FRalpha/PCFT-null R... | 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