Compound Detail
CHEMBL2335417
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Basic Information
| ChEMBL ID | CHEMBL2335417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNZHKQMESCYJCG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
2.20
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Candida glabrata DHFR | 23375226 |
| Dihydrofolate reductase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Candida albicans DHFR | 23375226 |
| Dihydrofolate reductase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH ... | 22815313 |
| Dihydrofolate reductase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human DHFR | 23375226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23375226 | 10.1016/j.bmcl.2013.01.008 | Unchecked | 4 |
| 23375226 | 10.1016/j.bmcl.2013.01.008 | Dihydrofolate reductase | 2 |
| 22815313 | 10.1124/dmd.112.046870 | Dihydrofolate reductase | 1 |
| 22815313 | 10.1124/dmd.112.046870 | Staphylococcus aureus | 1 |
| 22815313 | 10.1124/dmd.112.046870 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine