Compound Detail
CHEMBL4213904
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Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL4213904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRZDHPATDCAABX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.29
ALogP
8
HBA
4
HBD
162.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 7.25 | 7.25 | 55.6 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.98 | 6.98 | 105.1 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 55.6 | nM | 7.25 | Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for... | 29111368 |
| Plasmodium falciparum | IC50 | = | 105.1 | nM | 6.98 | Antimalarial activity against mid-ring stage of multidrug-sensitive Plasmodium f... | 29111368 |
| Cysteine protease falcipain-2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 29111368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111368 | 10.1016/j.bmc.2017.10.017 | Cysteine protease falcipain-2 | 2 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine