Compound Detail
CHEMBL419876
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C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2c(c1)C(=O)CC(C)=N2
Basic Information
| ChEMBL ID | CHEMBL419876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHDKJNOKBVHCGX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.05
ALogP
6
HBA
3
HBD
136.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 1400.0 | nM | 5.85 | Compound was evaluated for the inhibition of human Thymidylate Synthase | 1895294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895294 | 10.1021/jm00113a011 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 1895294 | 10.1021/jm00113a011 | Thymidylate synthase | 1 |
| 1895294 | 10.1021/jm00113a011 | SW480 | 1 |
| 1895294 | 10.1021/jm00113a011 | Manca | 1 |
Data from ChEMBL 36 via Core Engine