Compound Detail
CHEMBL1160541
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Basic Information
| ChEMBL ID | CHEMBL1160541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYYUJOQYDCDOIK-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
1.94
ALogP
3
HBA
8
HBD
134.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.96 | 6.74 | 109.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 26.0 | nM | 7.58 | Inhibition constant against Dihydrofolate reductase | 12852950 |
| Dihydrofolate reductase | IC50 | = | 109.0 | nM | 6.96 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihy... | 12852950 |
| Dihydrofolate reductase | IC50 | = | 302.0 | nM | 6.52 | Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dih... | 12852950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852950 | 10.1016/s0960-894x(03)00480-3 | Dihydrofolate reductase | 4 |
Data from ChEMBL 36 via Core Engine