Compound Detail
CHEMBL141648
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(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
Basic Information
| ChEMBL ID | CHEMBL141648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNUANCVWUTXVHL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
1.48
ALogP
8
HBA
5
HBD
184.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 5.3 | nM | 8.28 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Thymidylate synthase | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3339615 | 10.1021/jm00397a031 | Thymidylate synthase | 1 |
| 3339615 | 10.1021/jm00397a031 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine