Compound Detail
CHEMBL362606
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CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc([N+](=O)[O-])ccc45)C(=O)O)cc3)cccc12
Basic Information
| ChEMBL ID | CHEMBL362606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICKYKEQZWPNRNE-MHZLTWQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
649.7
MW (Da)
4.71
ALogP
9
HBA
2
HBD
173.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.3 | nM | 9.52 | Inhibitory constant against thymidylate synthase from Lactobacillus casei | 15715461 |
| Thymidylate synthase | Ki | = | 0.3 | nM | 9.52 | Inhibitory constant against thymidylate synthase from Escherichia coli | 15715461 |
| Thymidylate synthase | Ki | = | 4.1 | nM | 8.39 | Inhibitory constant against human thymidylate synthase | 15715461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715461 | 10.1021/jm0491445 | Thymidylate synthase | 3 |
| 15715461 | 10.1021/jm0491445 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine