Compound Detail
CHEMBL342086
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Basic Information
| ChEMBL ID | CHEMBL342086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQZVNNFURYIWAD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.02
ALogP
7
HBA
2
HBD
106.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.68 | 6.265 | 210.0 | 2 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Pneumocystis carinii DHFR | 16750361 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 910.0 | nM | 6.04 | Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondi... | 10579848 |
| Dihydrofolate reductase | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis car... | 10579848 |
| Dihydrofolate reductase | IC50 | = | 5100.0 | nM | 5.29 | Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver | 10579848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579848 | 10.1021/jm990331q | Dihydrofolate reductase | 2 |
| 10579848 | 10.1021/jm990331q | Unchecked | 2 |
| 16750361 | 10.1016/j.bmcl.2006.05.047 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 10579848 | 10.1021/jm990331q | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 16750361 | 10.1016/j.bmcl.2006.05.047 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine