Compound Detail
CHEMBL10804
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
Basic Information
| ChEMBL ID | CHEMBL10804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXQRBFXBEFIQLR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
0.21
ALogP
10
HBA
5
HBD
216.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 4.0 | nM | 8.4 | Concentration required to inhibit Lactobacillus casei derived Dihydrofolate redu... | 6793726 |
| HeLa | IC50 | = | 740.0 | nM | 6.13 | Ability of compound to inhibit [3H]MTX influx in Hela cells | 6793726 |
| Dihydrofolate reductase | IC50 | = | 740.0 | nM | 6.13 | Ability to inhibit human HeLa cell dihydrofolate reductase in vitro was determin... | 6772788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6793726 | 10.1021/jm00141a010 | Mus musculus | 4 |
| 6793726 | 10.1021/jm00141a010 | HeLa | 1 |
| 6793726 | 10.1021/jm00141a010 | Lacticaseibacillus casei | 1 |
| 6793726 | 10.1021/jm00141a010 | Enterococcus faecium | 1 |
| 6793726 | 10.1021/jm00141a010 | Dihydrofolate reductase | 1 |
| 6772788 | 10.1021/jm00182a017 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine