Compound Detail
CHEMBL1165388
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Basic Information
| ChEMBL ID | CHEMBL1165388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUHXPHNBJFUHSN-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.14
ALogP
9
HBA
3
HBD
134.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.89
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130 | Ki | 8.89 | 8.57 | 1.3 | 2 |
| Dihydrofolate reductase CHEMBL202 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1163130 | IC50 | 7.62 | 7.62 | 23.8 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.17 | 7.17 | 68.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 1.3 | nM | 8.89 | Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay | 20452776 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 5.68 | nM | 8.25 | Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burke plot | 20452776 |
| Dihydrofolate reductase | Ki | = | 9.6 | nM | 8.02 | Inhibition of human DHFR by spectrophotometric assay | 20452776 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 23.8 | nM | 7.62 | Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay | 20452776 |
| Dihydrofolate reductase | IC50 | = | 68.3 | nM | 7.17 | Inhibition of human DHFR by spectrophotometric assay | 20452776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20452776 | 10.1016/j.bmc.2010.04.020 | Bifunctional dihydrofolate reductase-thymidylate synthase | 4 |
| 20452776 | 10.1016/j.bmc.2010.04.020 | Dihydrofolate reductase | 2 |
| 20452776 | 10.1016/j.bmc.2010.04.020 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine