Compound Detail
CHEMBL3086864
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Basic Information
| ChEMBL ID | CHEMBL3086864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSEZCYKANVEUMR-NSHDSACASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
0.37
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.7 | 6.7 | 200.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 200.3 | nM | 6.7 | Growth inhibition of human KB cells expressing human RFC/FRalpha/PCFT after 96 h... | 24111942 |
| NON-PROTEIN TARGET | IC50 | = | 214.0 | nM | 6.67 | Growth inhibition of Chinese hamster D4 cells after 96 hrs by CellTiter-blue ass... | 24111942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24111942 | 10.1021/jm401139z | NON-PROTEIN TARGET | 5 |
| 24111942 | 10.1021/jm401139z | KB | 2 |
| 24111942 | 10.1021/jm401139z | ADMET | 2 |
| 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