Compound Detail
CHEMBL104851
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Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL104851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUNAHFSCHFYPCK-NRFANRHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
1.81
ALogP
7
HBA
5
HBD
172.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 6.23 | 6.23 | 588.8 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 30.0 | nM | 7.52 | Growth inhibition of L1210 cells in culture. | 2231608 |
| Thymidylate synthase | IC50 | = | 590.0 | nM | 6.23 | Inhibition of partially purified thymidylate synthase (TS) | 2231608 |
| Thymidylate synthase | IC50 | = | 588.84 | nM | 6.23 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231608 | 10.1021/jm00173a026 | L1210 | 2 |
| 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