Compound Detail
CHEMBL275229
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(CCCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL275229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORELVHQVZHADOI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
3.36
ALogP
10
HBA
6
HBD
219.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Ki 1 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| ADMET CHEMBL612558 | Ki | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1.1 | nM | 8.96 | Tested for cell-growth inhibition against mouse leukemic L1210 cells | 2898531 |
| Dihydrofolate reductase | IC50 | = | 67.0 | nM | 7.17 | Tested for inhibition against purified Dihydrofolate reductase from L1210 murine... | 2898531 |
| ADMET | Ki | = | 62000.0 | nM | 4.21 | Inhibitory constant against purified Folyl-polyglutamate synthase from mouse liv... | 2898531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2898531 | 10.1021/jm00402a014 | L1210 | 17 |
| 2898531 | 10.1021/jm00402a014 | CCRF-CEM | 2 |
| 2898531 | 10.1021/jm00402a014 | ADMET | 2 |
| 2898531 | 10.1021/jm00402a014 | Dihydrofolate reductase | 1 |
| 2898531 | 10.1021/jm00402a014 | L1210 ( R81) | 1 |
Data from ChEMBL 36 via Core Engine