Compound Detail
CHEMBL121947
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Basic Information
| ChEMBL ID | CHEMBL121947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCNPVOLBYMVRLQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
303.8
MW (Da)
2.51
ALogP
5
HBA
3
HBD
89.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 78.0 | nM | 7.11 | Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxopla... | 7658454 |
| Dihydrofolate reductase | IC50 | = | 128.0 | nM | 6.89 | Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat | 7658454 |
| Dihydrofolate reductase | IC50 | = | 940.0 | nM | 6.03 | Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumoc... | 7658454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658454 | 10.1021/jm00018a027 | Dihydrofolate reductase | 2 |
| 7658454 | 10.1021/jm00018a027 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 7658454 | 10.1021/jm00018a027 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 7658454 | 10.1021/jm00018a027 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine