Compound Detail
CHEMBL3335604
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Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3335604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLHCBXFJXATDOK-NSHDSACASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
0.73
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor alpha CHEMBL2121 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Folate receptor beta CHEMBL5064 | IC50 | 6.46 | 6.46 | 347.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor alpha | IC50 | = | 6.6 | nM | 8.18 | Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells a... | 25234128 |
| Folate receptor beta | IC50 | = | 347.0 | nM | 6.46 | Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells asse... | 25234128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Proton-coupled folate transporter | 1 |
| 25234128 | 10.1021/jm501113m | Reduced folate transporter | 1 |
Data from ChEMBL 36 via Core Engine