Compound Detail
CHEMBL3409334
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Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3409334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQPQAUMWVMDRCN-NSHDSACASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.12
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor alpha CHEMBL2121 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Reduced folate transporter CHEMBL4833 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
| KB CHEMBL398 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | IC50 | 6.51 | 6.51 | 312.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor alpha | IC50 | = | 109.0 | nM | 6.96 | Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... | 25602637 |
| Reduced folate transporter | IC50 | = | 116.0 | nM | 6.94 | Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assesse... | 25602637 |
| KB | IC50 | = | 211.0 | nM | 6.68 | Antiproliferative activity against human KB cells expressing RFC/FRalpha/PCFT af... | 25602637 |
| Proton-coupled folate transporter | IC50 | = | 312.0 | nM | 6.51 | 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 | 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 |
| 25602637 | 10.1021/jm501787c | KB | 1 |
| 25602637 | 10.1021/jm501787c | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine