Compound Detail
CHEMBL3628347
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Basic Information
| ChEMBL ID | CHEMBL3628347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSCGOYFEYRSGDL-LBPRGKRZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.67
ALogP
9
HBA
5
HBD
194.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.26
Ki 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor beta CHEMBL5064 | IC50 | 7.26 | 7.26 | 54.3 | 1 |
| KB CHEMBL398 | IC50 | 7.15 | 7.15 | 70.3 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor beta | IC50 | = | 54.3 | nM | 7.26 | Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed ... | 26317331 |
| KB | IC50 | = | 70.3 | nM | 7.15 | Antiproliferative activity against human KB cells expressing FRalpha/PCFT/RFC as... | 26317331 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 101.0 | nM | 7.0 | Inhibition of GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as... | 26317331 |
| Folate receptor alpha | IC50 | = | 148.0 | nM | 6.83 | Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... | 26317331 |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 6500.0 | nM | 5.19 | Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8... | 26317331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26317331 | 10.1021/acs.jmedchem.5b00801 | Trifunctional purine biosynthetic protein adenosine-3 | 4 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | R2 | 2 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | Folate receptor alpha | 2 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | Folate receptor beta | 2 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | Proton-coupled folate transporter | 2 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | KB | 2 |
| 26317331 | 10.1021/acs.jmedchem.5b00801 | Reduced folate transporter | 1 |
Data from ChEMBL 36 via Core Engine