Compound Detail
CHEMBL156308
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Basic Information
| ChEMBL ID | CHEMBL156308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXOQULHDJQKBOP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
0.28
ALogP
9
HBA
6
HBD
191.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Ki 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | Ki | = | 22000.0 | nM | 4.66 | Inhibition of the uptake of [3H]MTX influx into MOLT-4 cells. | 1995883 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of GAR transformylase in hog liver | 1995883 |
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 c... | 1995883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1995883 | 10.1021/jm00106a021 | ADMET | 2 |
| 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 |
| 1995883 | 10.1021/jm00106a021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine