Compound Detail
CHEMBL4218109
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Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4218109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNWFLMUDKOYTGP-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
0.26
ALogP
7
HBA
6
HBD
204.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Folate receptor alpha CHEMBL2121 | IC50 | 6.35 | 6.35 | 449.0 | 1 |
| Folate receptor beta CHEMBL5064 | IC50 | 6.08 | 6.08 | 839.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Folate receptor alpha | IC50 | = | 449.0 | nM | 6.35 | Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 ce... | 29425443 |
| Folate receptor beta | IC50 | = | 839.1 | nM | 6.08 | 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 | Unchecked | 2 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Folate receptor alpha | 2 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Folate receptor beta | 2 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | KB | 2 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Reduced folate transporter | 1 |
| 29425443 | 10.1021/acs.jmedchem.7b01708 | Proton-coupled folate transporter | 1 |
Data from ChEMBL 36 via Core Engine