Compound Detail
CHEMBL176217
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Basic Information
| ChEMBL ID | CHEMBL176217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEGXYXNIUGXHFY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names
Molecular Properties
452.6
MW (Da)
3.20
ALogP
9
HBA
3
HBD
120.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 8.57 | 7.09 | 2.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2.7 | nM | 8.57 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escher... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 204.0 | nM | 6.69 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycoba... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 970.0 | nM | 6.01 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candid... | 14695838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695838 | 10.1021/jm030931w | Dihydrofolate reductase | 4 |
Data from ChEMBL 36 via Core Engine