Compound Detail
CHEMBL4741259
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Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4741259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFTGJDSAOAUHRL-ZDUSSCGKSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
2.24
ALogP
8
HBA
5
HBD
175.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.78
Ki 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor beta CHEMBL5064 | IC50 | 8.78 | 8.78 | 1.7 | 1 |
| KB CHEMBL398 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 8.59 | 8.59 | 2.5 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 7.99 | 7.99 | 10.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.87 | 5.87 | 1360.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | Ki | 5.29 | 5.29 | 5150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor beta | IC50 | = | 1.67 | nM | 8.78 | Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells ... | 33773393 |
| KB | IC50 | = | 2.1 | nM | 8.68 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 33773393 |
| Folate receptor alpha | IC50 | = | 2.55 | nM | 8.59 | Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells... | 33773393 |
| IGROV-1 | IC50 | = | 10.14 | nM | 7.99 | Antiproliferative activity against human IGROV1 cells assessed as reduction in c... | 33773393 |
| Unchecked | Ki | = | 1360.0 | nM | 5.87 | Inhibition of human full length N-terminal His-tagged GARFTase expressed in Chin... | 33773393 |
| Bifunctional purine biosynthesis protein ATIC | Ki | = | 5150.0 | nM | 5.29 | Inhibition of human full length N-terminal His-tagged ATIC expressed in Chinese ... | 33773393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33773393 | 10.1016/j.bmc.2021.116093 | Unchecked | 8 |
| 33773393 | 10.1016/j.bmc.2021.116093 | KB | 4 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Folate receptor alpha | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Folate receptor beta | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | IGROV-1 | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Bifunctional purine biosynthesis protein ATIC | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Reduced folate transporter | 1 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Proton-coupled folate transporter | 1 |
Data from ChEMBL 36 via Core Engine