Compound Detail
CHEMBL288666
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(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL288666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLDIJUSAPVGQIH-ZEQRLZLVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
1.68
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.8 | 5.9033 | 160.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 2.0 | nM | 8.7 | Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells | 9154971 |
| Mus musculus | IC50 | = | 160.0 | nM | 6.8 | Compound was tested for inhibition of L1210 cell growth in mouse. | 9154971 |
| Mus musculus | IC50 | = | 2700.0 | nM | 5.57 | Compound was tested for inhibition of L1210:R D1694 cell growth in mouse. | 9154971 |
| Mus musculus | IC50 | = | 4600.0 | nM | 5.34 | Compound was tested for inhibition of L1210:1565 cell growth in mouse. | 9154971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154971 | 10.1021/jm960878u | Mus musculus | 3 |
| 9154971 | 10.1021/jm960878u | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine