Compound Detail
CHEMBL46656
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2ccc(O)c(O)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL46656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQPPYLOQOLLPQM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
1.23
ALogP
12
HBA
7
HBD
242.8
PSA (Ų)
0.11
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.08 | 6.6733 | 8.4 | 3 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 8.4 | nM | 8.08 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| L1210 | IC50 | = | 30.0 | nM | 7.52 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 31.0 | nM | 7.51 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| L1210 | IC50 | = | 38000.0 | nM | 4.42 | 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