Compound Detail
CHEMBL3335607
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Basic Information
| ChEMBL ID | CHEMBL3335607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQICARSCVQQGJK-ZDUSSCGKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.05
ALogP
6
HBA
5
HBD
154.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor alpha CHEMBL2121 | IC50 | 7.25 | 7.25 | 55.7 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor alpha | IC50 | = | 55.7 | nM | 7.25 | Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells a... | 25234128 |
| Proton-coupled folate transporter | Ki | = | 2900.0 | nM | 5.54 | 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 | Folate receptor beta | 3 |
| 25234128 | 10.1021/jm501113m | Folate receptor alpha | 3 |
| 25234128 | 10.1021/jm501113m | KB | 2 |
| 25234128 | 10.1021/jm501113m | R2 | 2 |
| 25234128 | 10.1021/jm501113m | Reduced folate transporter | 1 |
Data from ChEMBL 36 via Core Engine