Compound Detail
CHEMBL31609
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Basic Information
| ChEMBL ID | CHEMBL31609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMMVRUKMUVIFFB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
0.41
ALogP
9
HBA
6
HBD
211.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 85.0 | nM | 7.07 | In vitro inhibition of growth of MCF-7 human breast adenocarcinoma using 72 hour... | 1573633 |
| MOLT-4 | IC50 | = | 1100.0 | nM | 5.96 | Compound was evaluated for inhibition of [3H]methotrexate uptake into MOLT-4 cel... | 1573633 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 5300.0 | nM | 5.28 | In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as c... | 1573633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1573633 | 10.1021/jm00086a008 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 1573633 | 10.1021/jm00086a008 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1573633 | 10.1021/jm00086a008 | MOLT-4 | 1 |
| 1573633 | 10.1021/jm00086a008 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine