Compound Detail
CHEMBL48203
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Basic Information
| ChEMBL ID | CHEMBL48203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIWISMVJGBGRMV-GHVJWSGMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
361.8
MW (Da)
2.85
ALogP
7
HBA
2
HBD
115.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Dihydrofolate reductase CHEMBL2364669 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 190.0 | nM | 6.72 | Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | 9191966 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 190.0 | nM | 6.72 | Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... | 12699390 |
| Dihydrofolate reductase | IC50 | = | 1700.0 | nM | 5.77 | In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... | 9191966 |
| Dihydrofolate reductase | IC50 | = | 1700.0 | nM | 5.77 | In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. | 11754594 |
| Dihydrofolate reductase | IC50 | = | 26300.0 | nM | 4.58 | In vitro inhibitory concentration against rat liver dihydrofolate reductase | 9191966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase | 2 |
| 11754594 | 10.1021/jm010407u | Dihydrofolate reductase | 2 |
| 9191966 | 10.1021/jm970050n | Rattus norvegicus | 1 |
| 9191966 | 10.1021/jm970050n | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9191966 | 10.1021/jm970050n | Unchecked | 1 |
| 12699390 | 10.1021/jm020466n | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 12699390 | 10.1021/jm020466n | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine