Compound Detail
CHEMBL6676
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL6676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMTUUSDTAKQWQJ-OAQYLSRUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
2.33
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.09 | 4.555 | 8200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 10.0 | nM | 8.0 | Tested for binding affinity against thymidylate synthase(TS) | 7932557 |
| Thymidylate synthase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
| L1210 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of L1210 cell growth | 7699716 |
| L1210 (1565) | IC50 | = | 8200.0 | nM | 5.09 | Concentration to inhibit cell growth was measured on L1210:1565 cell line | 7699716 |
| L1210 (1565) | IC50 | = | 96000.0 | nM | 4.02 | Relative resistance was measured in L1210:1565 cell line | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | L1210 (1565) | 2 |
| 7932557 | 10.1021/jm00046a014 | Thymidylate synthase | 1 |
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
| 7699716 | 10.1021/jm00006a019 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine