Compound Detail
CHEMBL20628
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 | CHEMBL20628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJKYATYSNJZLSA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
3.35
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.65
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | Ki | 7.65 | 7.65 | 22.4 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 22.39 | nM | 7.65 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 251.19 | nM | 6.6 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6796688 | 10.1021/jm00144a010 | Lacticaseibacillus casei | 2 |
| 3934385 | 10.1021/jm00150a026 | Escherichia coli | 2 |
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 1 |
| 3599028 | 10.1021/jm00390a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 3599028 | 10.1021/jm00390a017 | Leishmania major | 1 |
| 6796688 | 10.1021/jm00144a010 | Dihydrofolate reductase | 1 |
| 7057420 | 10.1021/jm00344a012 | L5178Y | 1 |
| 7057421 | 10.1021/jm00344a013 | L5178Y | 1 |
| 3934385 | 10.1021/jm00150a026 | Dihydrofolate reductase type 1 | 1 |
Data from ChEMBL 36 via Core Engine