Compound Detail
CHEMBL441086
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CSc2c[nH]nn2)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL441086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBZHWMKFQIBCFP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
2.82
ALogP
9
HBA
4
HBD
157.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ... | 10508430 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | Growth inhibition of murine tumor L1210 cell line | 10508430 |
| L1210 (1565) | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of cell growth in culture against murine tumor L1210:1565 cell lines | 10508430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508430 | 10.1021/jm9803727 | L1210 (1565) | 2 |
| 10508430 | 10.1021/jm9803727 | Thymidylate synthase | 1 |
| 10508430 | 10.1021/jm9803727 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine