Compound Detail
CHEMBL415104
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL415104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSGCIQKUQXHVMG-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.71
ALogP
6
HBA
3
HBD
115.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
| L1210 | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of L1210 cell growth | 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