Compound Detail
CHEMBL493717
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Basic Information
| ChEMBL ID | CHEMBL493717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOMLMJSCDDLODI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
2.82
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Mycobacterium avium dihydrofolate reductase | 18771252 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 18771252 |
| Dihydrofolate reductase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of rat liver dihydrofolate reductase | 18771252 |
| Dihydrofolate reductase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 18771252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771252 | 10.1021/jm800694g | Dihydrofolate reductase | 3 |
| 18771252 | 10.1021/jm800694g | Unchecked | 3 |
| 18771252 | 10.1021/jm800694g | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine