Compound Detail
CHEMBL32063
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Basic Information
| ChEMBL ID | CHEMBL32063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBQZDFMQAURRMI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
2.99
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2575 | Ki | 7.12 | 7.12 | 75.9 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.99 | 5.99 | 1023.3 | 1 |
| Dihydrofolate reductase CHEMBL1809 | Ki | 5.75 | 5.75 | 1778.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 75.86 | nM | 7.12 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Dihydrofolate reductase | Ki | = | 1023.29 | nM | 5.99 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
| Dihydrofolate reductase | Ki | = | 1778.28 | nM | 5.75 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6796688 | 10.1021/jm00144a010 | Lacticaseibacillus casei | 2 |
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 2 |
| 6796688 | 10.1021/jm00144a010 | Dihydrofolate reductase | 1 |
| 7057421 | 10.1021/jm00344a013 | L5178Y | 1 |
| 3934385 | 10.1021/jm00150a026 | Dihydrofolate reductase type 1 | 1 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine