Compound Detail
CHEMBL227065
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Basic Information
| ChEMBL ID | CHEMBL227065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYATWDPIRHVVDH-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.74
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2057 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 101.0 | nM | 7.0 | Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... | 29691153 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH... | 20117005 |
| Dihydrofolate reductase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... | 29691153 |
| Dihydrofolate reductase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto... | 20117005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17552508 | 10.1021/jm070165j | Dihydrofolate reductase | 3 |
| 17552508 | 10.1021/jm070165j | Unchecked | 3 |
| 29691153 | 10.1016/j.bmc.2018.04.032 | Dihydrofolate reductase | 2 |
| 17552508 | 10.1021/jm070165j | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Unchecked | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 1 |
| 29691153 | 10.1016/j.bmc.2018.04.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine