Compound Detail
CHEMBL4228488
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Basic Information
| ChEMBL ID | CHEMBL4228488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDNKCXNGZLCJHM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
3.86
ALogP
7
HBA
2
HBD
92.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2057 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 73.0 | nM | 7.14 | Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... | 29691153 |
| Dihydrofolate reductase | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... | 29691153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29691153 | 10.1016/j.bmc.2018.04.032 | Dihydrofolate reductase | 2 |
| 29691153 | 10.1016/j.bmc.2018.04.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine