Compound Detail
CHEMBL104748
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Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL104748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMIALRSTGSQGJI-NRFANRHFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
1.67
ALogP
7
HBA
5
HBD
172.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 6.27 | 6.27 | 537.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.27 | 6.27 | 540.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.91 | 5.91 | 1240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 540.0 | nM | 6.27 | Concentration required for in vitro inhibition of thymidylate synthase | 2231606 |
| Thymidylate synthase | IC50 | = | 540.0 | nM | 6.27 | Inhibition of partially purified thymidylate synthase (TS) | 2231608 |
| Thymidylate synthase | IC50 | = | 537.03 | nM | 6.27 | Inhibition of thymidylate synthase | 20153089 |
| L1210 | IC50 | = | 1240.0 | nM | 5.91 | Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... | 2231606 |
| L1210 | IC50 | = | 1240.0 | nM | 5.91 | Growth inhibition of L1210 cells in culture. | 2231608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231608 | 10.1021/jm00173a026 | L1210 | 2 |
| 2231606 | 10.1021/jm00173a024 | Thymidylate synthase | 1 |
| 2231606 | 10.1021/jm00173a024 | L1210 | 1 |
| 2231608 | 10.1021/jm00173a026 | Thymidylate synthase | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine