Compound Detail
CHEMBL333402
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C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)S(=O)(=O)c1ccc2c(c1)CCc1nc(N)nc(O)c1-2
Basic Information
| ChEMBL ID | CHEMBL333402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIJYHRXKCCSJSA-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
1.41
ALogP
9
HBA
5
HBD
213.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| MOLT-4 CHEMBL614177 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 660.0 | nM | 6.18 | Inhibition of purified human thymidylate synthase isolated from an Escherichia c... | 8230138 |
| MOLT-4 | Ki | = | 30000.0 | nM | 4.52 | Inhibition constant against the transport of [3H]- methotrexate (MTX) by MOLT-4 ... | 8230138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230138 | 10.1021/jm00074a030 | MOLT-4 | 2 |
| 8230138 | 10.1021/jm00074a030 | Thymidylate synthase | 1 |
| 8230138 | 10.1021/jm00074a030 | MCF7 | 1 |
| 8230138 | 10.1021/jm00074a030 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine