Compound Detail
CHEMBL439975
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCCC(=O)O)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL439975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUKNYEBQDURQGG-QHCPKHFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.56
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| L1210 CHEMBL386 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ... | 10508430 |
| L1210 | IC50 | = | 100.0 | nM | 7.0 | Growth inhibition of murine tumor L1210 cell line | 10508430 |
| L1210 (RD1694) | IC50 | = | 310.0 | nM | 6.51 | Tested for inhibition of cell growth in culture against murine tumor L1210:RD169... | 10508430 |
| L1210 (1565) | IC50 | = | 2700.0 | nM | 5.57 | 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) | 3 |
| 10508430 | 10.1021/jm9803727 | L1210 (RD1694) | 2 |
| 10508430 | 10.1021/jm9803727 | Thymidylate synthase | 1 |
| 10508430 | 10.1021/jm9803727 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine