Compound Detail
CHEMBL4205344
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Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4205344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUMBMSSXXWAJDS-HNNXBMFYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
0.84
ALogP
7
HBA
6
HBD
204.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Folate receptor alpha CHEMBL2121 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| KB CHEMBL398 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
| Folate receptor beta CHEMBL5064 | IC50 | 7.43 | 7.43 | 37.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR... | 29425443 |
| Folate receptor alpha | IC50 | = | 15.02 | nM | 7.82 | Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 ce... | 29425443 |
| KB | IC50 | = | 17.36 | nM | 7.76 | Antiproliferative activity against human KB cells expressing human RFC/FR-alpha/... | 29425443 |
| Folate receptor beta | IC50 | = | 37.41 | nM | 7.43 | Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells... | 29425443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29425443 | 10.1021/acs.jmedchem.7b01708 | KB | 5 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Folate receptor alpha | 3 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Folate receptor beta | 3 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Unchecked | 2 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Reduced folate transporter | 1 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Proton-coupled folate transporter | 1 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine