Compound Detail
CHEMBL4441626
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Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4441626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STXAYXIUQRNEBG-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
1.59
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor beta CHEMBL5064 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor beta | IC50 | = | 0.93 | nM | 9.03 | Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed ... | 29701475 |
| Folate receptor alpha | IC50 | = | 1.4 | nM | 8.85 | Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... | 29701475 |
| Proton-coupled folate transporter | IC50 | = | 207.0 | nM | 6.68 | Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells asses... | 29701475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29701475 | 10.1021/acs.jmedchem.8b00408 | Folate receptor alpha | 1 |
| 29701475 | 10.1021/acs.jmedchem.8b00408 | Folate receptor beta | 1 |
| 29701475 | 10.1021/acs.jmedchem.8b00408 | Proton-coupled folate transporter | 1 |
Data from ChEMBL 36 via Core Engine