Compound Detail
CHEMBL100239
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Basic Information
| ChEMBL ID | CHEMBL100239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUFDQCGCADQQQY-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
268.4
MW (Da)
2.95
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 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.47 | 7.47 | 34.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.21 | 6.21 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 34.0 | nM | 7.47 | Inhibition of dihydrofolate reductase in Candida albicans (in vitro). | 7658448 |
| Dihydrofolate reductase | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity against Candida albicans Dihydrofolate Reductase (DHFR) | 11520201 |
| Dihydrofolate reductase | IC50 | = | 620.0 | nM | 6.21 | In vitro inhibition of human dihydrofolate reductase | 7658448 |
| Dihydrofolate reductase | IC50 | = | 620.0 | nM | 6.21 | Inhibitory activity against recombinant human dihydrofolate reductase | 11520201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 2404122 | 10.1021/jm00163a067 | Dihydrofolate reductase | 3 |
| 7658448 | 10.1021/jm00018a021 | Dihydrofolate reductase | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 11520201 | 10.1021/jm0101444 | Dihydrofolate reductase | 2 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 11520201 | 10.1021/jm0101444 | Unchecked | 1 |
| 7658448 | 10.1021/jm00018a021 | Unchecked | 1 |
| 7658448 | 10.1021/jm00018a021 | Candida albicans | 1 |
| 2404122 | 10.1021/jm00163a067 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine