Compound Detail
CHEMBL331456
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Basic Information
| ChEMBL ID | CHEMBL331456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNRRSDWRVYSYQY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
340.2
MW (Da)
3.89
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Dihydrofolate reductase CHEMBL5457 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.7 | 4.7 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... | 15214795 |
| Dihydrofolate reductase | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... | 15214795 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... | 15214795 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay | 20117005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214795 | 10.1021/jm0306327 | Dihydrofolate reductase | 4 |
| 15214795 | 10.1021/jm0306327 | Unchecked | 3 |
| 15214795 | 10.1021/jm0306327 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 20117005 | 10.1016/j.bmc.2009.12.066 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine