Compound Detail
CHEMBL69681
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Basic Information
| ChEMBL ID | CHEMBL69681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYOXMULHHYZUAQ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.76
ALogP
8
HBA
4
HBD
133.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.09 | 5.09 | 8100.0 | 3 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.25 | 4.25 | 56234.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase | 7783147 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 8128.31 | nM | 5.09 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 56300.0 | nM | 4.25 | Inhibition of rat liver Dihydrofolate reductase | 7783147 |
| Dihydrofolate reductase | IC50 | = | 56300.0 | nM | 4.25 | Inhibition of rat liver DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 56234.13 | nM | 4.25 | Inhibition of rat liver DHFR by spectrophotometric assay | 20117005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783147 | 10.1021/jm00012a016 | Dihydrofolate reductase | 2 |
| 7783147 | 10.1021/jm00012a016 | Unchecked | 2 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 2 |
| 7783147 | 10.1021/jm00012a016 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine