Compound Detail
CHEMBL268629
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL268629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXVYTJAGYKNPAB-AREMUKBSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
3.62
ALogP
8
HBA
3
HBD
158.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
| 7699716 | 10.1021/jm00006a019 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine