Compound Detail
CHEMBL157230
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Basic Information
| ChEMBL ID | CHEMBL157230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLNLRVHYZZQGBF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
-0.06
ALogP
9
HBA
7
HBD
199.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Ki 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| MOLT-4 CHEMBL614177 | Ki | 4.76 | 4.76 | 17500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of GAR transformylase in hog liver | 1995883 |
| MOLT-4 | Ki | = | 17500.0 | nM | 4.76 | Inhibition of the uptake of [3H]MTX influx into MOLT-4 cells. | 1995883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1995883 | 10.1021/jm00106a021 | ADMET | 3 |
| 1995883 | 10.1021/jm00106a021 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1995883 | 10.1021/jm00106a021 | Bifunctional purine biosynthesis protein ATIC | 1 |
| 1995883 | 10.1021/jm00106a021 | Thymidylate synthase | 1 |
| 1995883 | 10.1021/jm00106a021 | Dihydrofolate reductase | 1 |
| 1995883 | 10.1021/jm00106a021 | MCF7 | 1 |
| 1995883 | 10.1021/jm00106a021 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine