Compound Detail
CHEMBL1160594
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Basic Information
| ChEMBL ID | CHEMBL1160594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXFYBFRZROJDLL-RRKCRQDMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
434.1
MW (Da)
-1.10
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 5.8 | 5.8 | 1600.0 | 2 |
| Thymidylate synthase CHEMBL3160 | Ki | 5.16 | 5.14 | 6990.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1600.0 | nM | 5.8 | Competitive inhibition of thymidylate synthase purified from methotrexate-resist... | 114660 |
| Thymidylate synthase | Ki | = | 1600.0 | nM | 5.8 | Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... | 410930 |
| Thymidylate synthase | Ki | = | 6990.0 | nM | 5.16 | Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 c... | 11101356 |
| Thymidylate synthase | Ki | = | 7680.0 | nM | 5.12 | Time-independent inhibition of thymidylate synthase from parenteral L1210 cells | 11101356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3027328 | 10.1021/jm00157a022 | Human alphaherpesvirus 1 | 3 |
| 3027328 | 10.1021/jm00157a022 | Human alphaherpesvirus 2 | 3 |
| 410930 | 10.1021/jm00221a021 | Thymidylate synthase | 3 |
| 12941330 | 10.1016/s0960-894x(03)00643-7 | Thymidylate kinase | 2 |
| 11101356 | 10.1021/jm000975u | Thymidylate synthase | 2 |
| 11101356 | 10.1021/jm000975u | Unchecked | 2 |
| 12217356 | 10.1016/s0960-894x(02)00551-6 | Thymidylate kinase | 2 |
| 3027328 | 10.1021/jm00157a022 | L1210 | 2 |
| 3027328 | 10.1021/jm00157a022 | Homo sapiens | 1 |
| 3027328 | 10.1021/jm00157a022 | Raji | 1 |
| 3027328 | 10.1021/jm00157a022 | Thymidylate synthase | 1 |
| 3027328 | 10.1021/jm00157a022 | Vaccinia virus | 1 |
| 3027328 | 10.1021/jm00157a022 | Vesicular stomatitis virus | 1 |
| 114660 | 10.1021/jm00195a028 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine