Compound Detail
CHEMBL79922
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Basic Information
| ChEMBL ID | CHEMBL79922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBUSWHDRSYSCKC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
2.14
ALogP
7
HBA
2
HBD
103.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 6.3 | nM | 8.2 | Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) | 10395486 |
| Dihydrofolate reductase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) | 10395486 |
| Dihydrofolate reductase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) | 10395486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395486 | 10.1021/jm990079m | Dihydrofolate reductase | 2 |
| 10395486 | 10.1021/jm990079m | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 10395486 | 10.1021/jm990079m | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 10395486 | 10.1021/jm990079m | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine