Compound Detail
CHEMBL3335605
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Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3335605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDBHIBYSTUVPRS-ZDUSSCGKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.51
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.44
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor beta CHEMBL5064 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| KB CHEMBL398 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor beta | IC50 | = | 3.6 | nM | 8.44 | Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells asse... | 25234128 |
| KB | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human KB cells assessed as cell growth inhibition incubated... | 25234128 |
| Folate receptor alpha | IC50 | = | 9.5 | nM | 8.02 | Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells a... | 25234128 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of GARFTase in human KB cells assessed as reduction in [14C]glycine i... | 25234128 |
| Proton-coupled folate transporter | Ki | = | 1600.0 | nM | 5.8 | Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells ... | 25234128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25234128 | 10.1021/jm501113m | Proton-coupled folate transporter | 5 |
| 25234128 | 10.1021/jm501113m | KB | 5 |
| 25234128 | 10.1021/jm501113m | Folate receptor beta | 3 |
| 25234128 | 10.1021/jm501113m | Folate receptor alpha | 3 |
| 25234128 | 10.1021/jm501113m | R2 | 2 |
| 25234128 | 10.1021/jm501113m | Reduced folate transporter | 1 |
| 25234128 | 10.1021/jm501113m | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine