Compound Detail
CHEMBL360758
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CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5c(NC(=O)OCc6ccccc6)cccc45)C(=O)O)cc3)cccc12
Basic Information
| ChEMBL ID | CHEMBL360758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUEGPYLGWYYQEQ-UMSFTDKQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
753.9
MW (Da)
6.55
ALogP
9
HBA
3
HBD
168.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.1 | nM | 10.0 | Inhibitory constant against thymidylate synthase from Lactobacillus casei | 15715461 |
| Thymidylate synthase | Ki | = | 9.4 | nM | 8.03 | Inhibitory constant against thymidylate synthase from Escherichia coli | 15715461 |
| Thymidylate synthase | Ki | = | 13.0 | nM | 7.89 | 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