Compound Detail
CHEMBL284943
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Nc1nc(N)c2nc(CN(CCCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL284943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPWBRNSHTPRLAG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
0.89
ALogP
11
HBA
6
HBD
247.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 9.88 | 9.36 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.131 | nM | 9.88 | Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase | 10360757 |
| Dihydrofolate reductase | Ki | = | 1.45 | nM | 8.84 | Inhibitory activity against dihydrofolate reductase in humans | 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