Compound Detail
CHEMBL45679
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccc(O)c(O)c4)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL45679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISFGNOQUBWNCOB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
1.21
ALogP
12
HBA
8
HBD
251.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.22 | 6.7633 | 6.0 | 3 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| L1210 | IC50 | = | 37.0 | nM | 7.43 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 57.0 | nM | 7.24 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| L1210 | IC50 | = | 23000.0 | nM | 4.64 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3462394 | 10.1021/jm00159a023 | L1210 | 3 |
| 3462394 | 10.1021/jm00159a023 | Unchecked | 2 |
| 3462394 | 10.1021/jm00159a023 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine