Compound Detail
CHEMBL5565442
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Basic Information
| ChEMBL ID | CHEMBL5565442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEKACHRRKMWGRZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.15
ALogP
8
HBA
4
HBD
159.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in... | 38071795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38071795 | 10.1016/j.ejmech.2023.115971 | Dihydrofolate reductase | 4 |
| 38071795 | 10.1016/j.ejmech.2023.115971 | MDA-MB-468 | 2 |
| 38071795 | 10.1016/j.ejmech.2023.115971 | MDA-MB-231 | 2 |
| 38071795 | 10.1016/j.ejmech.2023.115971 | MCF7 | 2 |
| 38071795 | 10.1016/j.ejmech.2023.115971 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine