Compound Detail
CHEMBL83547
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Basic Information
| ChEMBL ID | CHEMBL83547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOJFGEAPSYQDIP-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
3.25
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Ki 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.64 | 7.64 | 23.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.51 | 6.3 | 310.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.03 | 6.03 | 940.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of dihydrofolate reductase in Candida albicans (in vitro). | 7658448 |
| Dihydrofolate reductase | IC50 | = | 23.0 | nM | 7.64 | Inhibitory activity against Candida albicans Dihydrofolate Reductase (DHFR) | 11520201 |
| Dihydrofolate reductase | Ki | = | 73.0 | nM | 7.14 | Inhibition constant of compound against dihydrofolate reductase | 12852950 |
| Dihydrofolate reductase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihy... | 12852950 |
| Dihydrofolate reductase | IC50 | = | 820.0 | nM | 6.09 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dih... | 12852950 |
| Dihydrofolate reductase | IC50 | = | 940.0 | nM | 6.03 | In vitro inhibition of human dihydrofolate reductase | 7658448 |
| Dihydrofolate reductase | IC50 | = | 940.0 | nM | 6.03 | Inhibitory activity against recombinant human dihydrofolate reductase | 11520201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852950 | 10.1016/s0960-894x(03)00480-3 | Dihydrofolate reductase | 4 |
| 7658448 | 10.1021/jm00018a021 | Dihydrofolate reductase | 2 |
| 11520201 | 10.1021/jm0101444 | Dihydrofolate reductase | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 7658448 | 10.1021/jm00018a021 | Candida albicans | 1 |
| 7658448 | 10.1021/jm00018a021 | Unchecked | 1 |
| 11520201 | 10.1021/jm0101444 | Unchecked | 1 |
| 23363020 | 10.1021/jm301557k | Unchecked | 1 |
| 23363020 | 10.1021/jm301557k | Lysosomal acid glucosylceramidase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine