Compound Detail
CHEMBL414689
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
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccc3ccccc3c21
Basic Information
| ChEMBL ID | CHEMBL414689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVPGVHLZYWNODB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
7.58
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 13000.0 | nM | 4.89 | Inhibition of human dihydrofolate reductase | 17004711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004711 | 10.1021/jm051187d | Thymidylate synthase | 4 |
| 17004711 | 10.1021/jm051187d | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine