Compound Detail
CHEMBL35552
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CCOC(=O)CCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
Basic Information
| ChEMBL ID | CHEMBL35552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGBZTVGRZPTUOT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
2.33
ALogP
14
HBA
3
HBD
214.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 7.33 | 6.835 | 46.2 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 46.2 | nM | 7.33 | Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase | 10360757 |
| Dihydrofolate reductase | Ki | = | 453.0 | nM | 6.34 | Inhibitory activity against dihydrofolate reductase in humans | 10360757 |
| ADMET | IC50 | = | 38800.0 | nM | 4.41 | In vitro activity against the amastigote stage of the parasite cultured in mouse... | 10360757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10360757 | 10.1016/s0960-894x(99)00213-9 | Dihydrofolate reductase | 2 |
| 10360757 | 10.1016/s0960-894x(99)00213-9 | Unchecked | 1 |
| 10360757 | 10.1016/s0960-894x(99)00213-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine