Compound Detail
CHEMBL3086867
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Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3086867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXCYOGOEPBVZSJ-AWEZNQCLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
1.54
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.4 | 8.155 | 4.0 | 2 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 1.48 | nM | 8.83 | Growth inhibition of human KB cells expressing human RFC/FRalpha/PCFT after 96 h... | 24111942 |
| NON-PROTEIN TARGET | IC50 | = | 3.99 | nM | 8.4 | Growth inhibition of Chinese hamster D4 cells after 96 hrs by CellTiter-blue ass... | 24111942 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 9.62 | nM | 8.02 | In situ inhibition of GRAFTase in human KB cells assessed as incorporation of [1... | 24111942 |
| NON-PROTEIN TARGET | IC50 | = | 12.31 | nM | 7.91 | Growth inhibition of Chinese hamster RT16 cells after 96 hrs by CellTiter-blue a... | 24111942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24111942 | 10.1021/jm401139z | NON-PROTEIN TARGET | 5 |
| 24111942 | 10.1021/jm401139z | KB | 4 |
| 24111942 | 10.1021/jm401139z | ADMET | 2 |
| 24111942 | 10.1021/jm401139z | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 24111942 | 10.1021/jm401139z | Thymidylate synthase | 1 |
| 24111942 | 10.1021/jm401139z | Dihydrofolate reductase | 1 |
| 24111942 | 10.1021/jm401139z | Folate receptor beta | 1 |
| 24111942 | 10.1021/jm401139z | Folate receptor alpha | 1 |
| 24111942 | 10.1021/jm401139z | R2 | 1 |
Data from ChEMBL 36 via Core Engine