Compound Detail
CHEMBL1412044
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Basic Information
| ChEMBL ID | CHEMBL1412044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQCVHDDRCNRMGD-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
1.14
ALogP
7
HBA
3
HBD
140.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Kd 1 meas. best 4.32
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Kd | 4.32 | 4.32 | 48010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Kd | = | 48010.0 | nM | 4.32 | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... | 26414808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26414808 | 10.1016/j.ejmech.2015.08.021 | Dihydrofolate reductase | 4 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine