Compound Detail
CHEMBL355321
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
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL355321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAFVIMGKFAUMQB-ACRUOGEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
716.7
MW (Da)
1.09
ALogP
12
HBA
8
HBD
285.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 7.52 | nM | 8.12 | Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... | 1372358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1372358 | 10.1021/jm00083a008 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine