Compound Detail
CHEMBL117611
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Nc1nc(O)c2c(n1)CCc1cc(Br)c(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2
Basic Information
| ChEMBL ID | CHEMBL117611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCQWNPYZQPAFKA-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
620.4
MW (Da)
2.14
ALogP
9
HBA
6
HBD
221.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 79.0 | nM | 7.1 | Inhibition of purified human thymidylate synthase isolated from an Escherichia c... | 8230138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230138 | 10.1021/jm00074a030 | Thymidylate synthase | 1 |
| 8230138 | 10.1021/jm00074a030 | MCF7 | 1 |
| 8230138 | 10.1021/jm00074a030 | SW480 | 1 |
| 8230138 | 10.1021/jm00074a030 | MOLT-4 | 1 |
| 8230138 | 10.1021/jm00074a030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine