Compound Detail
CHEMBL105020
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Basic Information
| ChEMBL ID | CHEMBL105020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOVCAQBEASXFN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
0.91
ALogP
8
HBA
4
HBD
145.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.82 | 4.82 | 15300.0 | 2 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 9301665 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 15300.0 | nM | 4.82 | Inhibition of rat liver dihydrofolate reductase | 9301665 |
| Dihydrofolate reductase | IC50 | = | 15300.0 | nM | 4.82 | Inhibition of rat liver DHFR by spectrophotometric assay | 20117005 |
| Dihydrofolate reductase | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 9301665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase | 3 |
| 9301665 | 10.1021/jm970271t | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine