Compound Detail
CHEMBL431846
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(=O)O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL431846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAAUYBPWDZZJOQ-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.9
MW (Da)
3.27
ALogP
6
HBA
4
HBD
157.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 31000.0 | nM | 4.51 | In vitro inhibitory activity against thymidylate synthase from L1210 mouse leuke... | 1495009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495009 | 10.1021/jm00093a007 | Thymidylate synthase | 1 |
| 1495009 | 10.1021/jm00093a007 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine