Compound Detail
CHEMBL176987
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Basic Information
| ChEMBL ID | CHEMBL176987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVCAKYMDCCPESN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
3.78
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.01 | 6.01 | 977.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 6.31 | nM | 8.2 | Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. | 7699713 |
| Dihydrofolate reductase | Ki | = | 977.24 | nM | 6.01 | Inhibition of human dihydrofolate reductase (DHFR) enzyme | 7699713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine