Compound Detail
CHEMBL125971
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL125971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEJSCSAMMLUINT-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
2.06
ALogP
9
HBA
4
HBD
170.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ... | 10508430 |
| L1210 | IC50 | = | 960.0 | nM | 6.02 | Growth inhibition of murine tumor L1210 cell line | 10508430 |
| L1210 (1565) | IC50 | = | 23000.0 | nM | 4.64 | 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