Compound Detail
CHEMBL1617293
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Basic Information
| ChEMBL ID | CHEMBL1617293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTCUREXCXPTEBS-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
3.37
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.37
IC50 1 meas. best 4.73
Kd 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 6.37 | 6.21 | 430.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | Kd | 5.21 | 5.21 | 6160.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.73 | 4.73 | 18450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 430.0 | nM | 6.37 | Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis... | 26414808 |
| Dihydrofolate reductase | Ki | = | 880.2 | nM | 6.05 | Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr... | 26414808 |
| Dihydrofolate reductase | Kd | = | 6160.0 | nM | 5.21 | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... | 26414808 |
| Dihydrofolate reductase | IC50 | = | 18450.0 | nM | 4.73 | Inhibition of Escherichia coli DHFR assessed as NADP formation | 26414808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26414808 | 10.1016/j.ejmech.2015.08.021 | Dihydrofolate reductase | 7 |
Data from ChEMBL 36 via Core Engine