Compound Detail
CHEMBL4761741
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Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4761741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIDIEQMDPONVCD-ZDUSSCGKSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.85
ALogP
8
HBA
5
HBD
175.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.14
Ki 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor beta CHEMBL5064 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| KB CHEMBL398 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 7.59 | 7.59 | 26.0 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | IC50 | 7.09 | 7.09 | 80.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | Ki | 5.08 | 5.08 | 8370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor beta | IC50 | = | 0.72 | nM | 9.14 | Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells ... | 33773393 |
| Folate receptor alpha | IC50 | = | 1.08 | nM | 8.97 | Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells... | 33773393 |
| KB | IC50 | = | 1.82 | nM | 8.74 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 33773393 |
| IGROV-1 | IC50 | = | 25.97 | nM | 7.59 | Antiproliferative activity against human IGROV1 cells assessed as reduction in c... | 33773393 |
| Proton-coupled folate transporter | IC50 | = | 80.45 | nM | 7.09 | Inhibition of human PCFT expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells as... | 33773393 |
| Unchecked | Ki | = | 910.0 | nM | 6.04 | Inhibition of human full length N-terminal His-tagged GARFTase expressed in Chin... | 33773393 |
| Bifunctional purine biosynthesis protein ATIC | Ki | = | 8370.0 | nM | 5.08 | 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 | KB | 4 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Unchecked | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | IGROV-1 | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Reduced folate transporter | 1 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Folate receptor alpha | 1 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Folate receptor beta | 1 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Proton-coupled folate transporter | 1 |
| 33773393 | 10.1016/j.bmc.2021.116093 | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine