Compound Detail
CHEMBL3409335
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Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3409335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLRJTWXBYRMGEB-LBPRGKRZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.51
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Reduced folate transporter CHEMBL4833 | IC50 | 7.42 | 7.42 | 38.3 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 7.31 | 7.31 | 49.3 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| KB CHEMBL398 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Reduced folate transporter | IC50 | = | 38.3 | nM | 7.42 | Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assesse... | 25602637 |
| Folate receptor alpha | IC50 | = | 49.3 | nM | 7.31 | Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... | 25602637 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 61.03 | nM | 7.21 | Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as... | 25602637 |
| KB | IC50 | = | 66.0 | nM | 7.18 | Antiproliferative activity against human KB cells expressing RFC/FRalpha/PCFT af... | 25602637 |
| Proton-coupled folate transporter | IC50 | = | 141.0 | nM | 6.85 | Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells asses... | 25602637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25602637 | 10.1021/jm501787c | GAR transformylase/AICAR transformylase | 3 |
| 25602637 | 10.1021/jm501787c | KB | 2 |
| 25602637 | 10.1021/jm501787c | Bifunctional purine biosynthesis protein ATIC | 2 |
| 25602637 | 10.1021/jm501787c | Trifunctional purine biosynthetic protein adenosine-3 | 2 |
| 25602637 | 10.1021/jm501787c | Reduced folate transporter | 1 |
| 25602637 | 10.1021/jm501787c | R2 | 1 |
| 25602637 | 10.1021/jm501787c | Folate receptor alpha | 1 |
| 25602637 | 10.1021/jm501787c | Proton-coupled folate transporter | 1 |
| 25602637 | 10.1021/jm501787c | ADMET | 1 |
Data from ChEMBL 36 via Core Engine