Compound Detail
CHEMBL104104
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CC(=O)CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL104104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGXVTJUIIXAVRK-NRFANRHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
1.87
ALogP
7
HBA
4
HBD
169.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1200.0 | nM | 5.92 | Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... | 2231606 |
| Thymidylate synthase | IC50 | = | 25000.0 | nM | 4.6 | Concentration required for in vitro inhibition of thymidylate synthase | 2231606 |
| Thymidylate synthase | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231606 | 10.1021/jm00173a024 | Thymidylate synthase | 1 |
| 2231606 | 10.1021/jm00173a024 | L1210 | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine