Compound Detail
CHEMBL347439
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CCCCCCCCOC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL347439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGCFACGRJDJIGY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
3.09
ALogP
11
HBA
4
HBD
199.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1075051 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 360.0 | nM | 6.44 | In vitro ability to inhibit the Dihydrofolate reductase extracted from beef live... | 6585550 |
| CCRF-CEM | IC50 | = | 3000.0 | nM | 5.52 | In vitro cytotoxicity by its growth inhibitory activity against human leukemic l... | 6585550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6585550 | 10.1021/jm00371a009 | Dihydrofolate reductase | 1 |
| 6585550 | 10.1021/jm00371a009 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine