Compound Detail
CHEMBL3244854
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Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL3244854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFKZHYAJLQEESN-KRWDZBQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
1.00
ALogP
8
HBA
5
HBD
201.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL3243913 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ... | 850245 |
| Dihydrofolate reductase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate | 850245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 850245 | 10.1021/jm00214a030 | Dihydrofolate reductase | 2 |
| 850245 | 10.1021/jm00214a030 | L1210 | 1 |
| 850245 | 10.1021/jm00214a030 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine