Compound Detail
CHEMBL1824770
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Basic Information
| ChEMBL ID | CHEMBL1824770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWMOLLVQGMXNTM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1852675 |
| Active Moiety | CHEMBL1852675 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
0.80
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.16 | 6.765 | 69.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydro... | 21788136 |
| Dihydrofolate reductase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as s... | 26994844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26994844 | 10.1016/j.ejmech.2016.03.002 | MCF7 | 2 |
| 26994844 | 10.1016/j.ejmech.2016.03.002 | NON-PROTEIN TARGET | 2 |
| 21788136 | 10.1016/j.bmcl.2011.06.125 | Mycolicibacterium smegmatis | 1 |
| 21788136 | 10.1016/j.bmcl.2011.06.125 | Staphylococcus aureus | 1 |
| 21788136 | 10.1016/j.bmcl.2011.06.125 | Dihydrofolate reductase | 1 |
| 26994844 | 10.1016/j.ejmech.2016.03.002 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine