Compound Detail
CHEMBL44693
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2ccc3c(c2)OCO3)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL44693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVUJJVIMTYWCBT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
1.55
ALogP
12
HBA
5
HBD
220.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.54 | 6.57 | 2.9 | 2 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 2.9 | nM | 8.54 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 42.0 | nM | 7.38 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| L1210 | IC50 | = | 25000.0 | nM | 4.6 | 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 | Mus musculus | 18 |
| 3462394 | 10.1021/jm00159a023 | L1210 | 3 |
| 3462394 | 10.1021/jm00159a023 | Dihydrofolate reductase | 2 |
| 3462394 | 10.1021/jm00159a023 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine