Compound Detail
CHEMBL57269
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)NS(=O)(=O)c2ccccc2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
Basic Information
| ChEMBL ID | CHEMBL57269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCMGZYYERREVON-VVFJLAFTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
712.8
MW (Da)
2.74
ALogP
10
HBA
5
HBD
208.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| L1210 CHEMBL386 | IC50 | 5.72 | 5.405 | 1900.0 | 2 |
| Thymidylate synthase CHEMBL5328 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 2.4 | nM | 8.62 | Binding affinity against thymidylate synthase from L1210 mouse leukemia cells | 10821704 |
| L1210 | IC50 | = | 1900.0 | nM | 5.72 | Compound was tested for the inhibition of L1210 cell growth in mouse. | 10821704 |
| L1210 | IC50 | = | 8200.0 | nM | 5.09 | Compound was tested for the inhibition of L1210: 1565 cell growth in mouse; valu... | 10821704 |
| Thymidylate synthase | Ki | = | 40000.0 | nM | 4.4 | Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]... | 10821704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821704 | 10.1021/jm991119p | Thymidylate synthase | 2 |
| 10821704 | 10.1021/jm991119p | L1210 | 2 |
Data from ChEMBL 36 via Core Engine