Compound Detail
CHEMBL28112
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL28112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJXSKQUFQMCYMU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.61
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.25 | 6.455 | 56.0 | 2 |
| L1210 ( R81) CHEMBL614710 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 3.1 | nM | 8.51 | Tested for cell-growth inhibition against mouse leukemic L1210 cells | 2898531 |
| Dihydrofolate reductase | IC50 | = | 29.0 | nM | 7.54 | Tested for inhibition against purified Dihydrofolate reductase from L1210 murine... | 2898531 |
| CCRF-CEM | IC50 | = | 56.0 | nM | 7.25 | Tested for cell-growth inhibition against human leukemic lymphoblast CEM cells | 2898531 |
| CCRF-CEM | IC50 | = | 2200.0 | nM | 5.66 | Tested for cell-growth inhibition against human leukemic lymphoblast CEM/MTX cel... | 2898531 |
| L1210 ( R81) | IC50 | = | 78000.0 | nM | 4.11 | Tested for cell-growth inhibition against mouse leukemic L1210/R81 cells | 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 | Dihydrofolate reductase | 1 |
| 2898531 | 10.1021/jm00402a014 | L1210 ( R81) | 1 |
| 2898531 | 10.1021/jm00402a014 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine