Compound Detail
CHEMBL3828724
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CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3828724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRWZLXJTWSGKHG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3828768 |
| Active Moiety | CHEMBL3828768 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.17
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.46 | 6.46 | 346.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 5.72 | nM | 8.24 | Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL... | 27437079 |
| Dihydrofolate reductase | Ki | = | 23.38 | nM | 7.63 | Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia co... | 27437079 |
| Dihydrofolate reductase | Ki | = | 346.15 | nM | 6.46 | Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation us... | 27437079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Escherichia coli | 6 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Dihydrofolate reductase | 3 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | ADMET | 2 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Staphylococcus aureus | 1 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | HepG2 | 1 |
| 27437079 | 10.1021/acsmedchemlett.6b00120 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine