Compound Detail
CHEMBL79890
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Basic Information
| ChEMBL ID | CHEMBL79890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QADNSFBOAKKJRW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
2.81
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Dihydrofolate reductase CHEMBL2364669 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacteri... | 11754594 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma ... | 11754594 |
| Dihydrofolate reductase | IC50 | = | 19000.0 | nM | 4.72 | In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. | 11754594 |
| Dihydrofolate reductase | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver | 11754594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754594 | 10.1021/jm010407u | Dihydrofolate reductase | 6 |
| 11754594 | 10.1021/jm010407u | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine