Compound Detail
CHEMBL355662
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Nc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
Basic Information
| ChEMBL ID | CHEMBL355662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGYBAFVBOIILIZ-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
2.73
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| MOLT-4 CHEMBL614177 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1.2 | nM | 8.92 | The compound was tested for inhibitory activity against thymidylate synthase (pu... | 8145235 |
| MOLT-4 | Ki | = | 13.0 | nM | 7.89 | Inhibition of MTX uptake in MOLT-4 human T-cell leukemia cells. | 8145235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8145235 | 10.1021/jm00032a019 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 8145235 | 10.1021/jm00032a019 | Thymidylate synthase | 1 |
| 8145235 | 10.1021/jm00032a019 | SW480 | 1 |
| 8145235 | 10.1021/jm00032a019 | MCF7 | 1 |
| 8145235 | 10.1021/jm00032a019 | MOLT-4 | 1 |
| 8145235 | 10.1021/jm00032a019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine