Compound Detail
CHEMBL268453
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)NCc2cccc([N+](=O)[O-])c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL268453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDONLEJFIXLJSK-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
4.57
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.36 | 7.36 | 44.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.75 | 6.41 | 180.0 | 2 |
| L1210 CHEMBL386 | IC50 | 6.68 | 5.8133 | 210.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
| Thymidylate synthase | IC50 | = | 44.0 | nM | 7.36 | In vitro inhibitory activity against thymidylate synthase partially purified fro... | 8576912 |
| L1210 (1565) | IC50 | = | 180.0 | nM | 6.75 | Concentration to inhibit cell growth was measured on L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of L1210 cell growth | 7699716 |
| L1210 | IC50 | = | 260.0 | nM | 6.58 | In vitro inhibitory activity against L1210 cell growth | 8576912 |
| L1210 (1565) | IC50 | = | 860.0 | nM | 6.07 | Relative resistance was measured in L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 66000.0 | nM | 4.18 | The IC50 was measured on L1210 cell lines incubated with compounds at concentrat... | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | L1210 (1565) | 2 |
| 8576912 | 10.1021/jm950645n | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
| 8576912 | 10.1021/jm950645n | Thymidylate synthase | 1 |
| 8576912 | 10.1021/jm950645n | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine